SCS-C002578
3-[(7R)-5,13-dioxo-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepin-7-yl]propanenitrile
Pathway: Alkaloids
Superclass: Anthranilic acid alkaloids
Class: Benzodiazepine alkaloids
Chemical Structure
![Structure of 3-[(7R)-5,13-dioxo-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepin-7-yl]propanenitrile](/scsmarinenp/static/images/structures/SCS-C002578.png)
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Haikou
DOI:
10.1177/1934578x1501000916
· Natural Product Communications
Drug-likeness (Lipinski Ro5)
Molecular Weight
330.3 Da
Threshold ≤ 500
ALogP
2.47
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H14N4O2
Molecular Weight:
330.3470 Da
SMILES:
N#CCC[C@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O
InChIKey:
JJFMDWQPUDJAHC-OAHLLOKOSA-N
InChI:
InChI=1S/C19H14N4O2/c20-11-5-9-15-17-21-14-8-3-1-6-12(14)19(25)23(17)16-10-4-2-7-13(16)18(24)22-15/h1-4,6-8,10,15H,5,9H2,(H,22,24)/t15-/m1/s1
Calculated Properties
ALogP:
2.474 lipophilicity
TPSA:
87.78 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
4
(3 aromatic)
Chiral Centers:
1
Fsp³:
0.1579 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002578
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Anthranilic acid alkaloids
NPClassifier Class:
Benzodiazepine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.