4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile

C20H17N3O2 — CID 24772009

IUPAC4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2CCc3cccc4c3C2CNC4=O)cc1
InChIInChI=1S/C20H17N3O2/c21-11-14-6-4-13(5-7-14)10-18(24)23-9-8-15-2-1-3-16-19(15)17(23)12-22-20(16)25/h1-7,17H,8-10,12H2,(H,22,25)
InChIKeyBFDSPWGICSDYBD-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.97
Rot. Bonds2

About 4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile

4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile (PubChem CID 24772009) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile
PubChem CID24772009
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2CCc3cccc4c3C2CNC4=O)cc1
InChIInChI=1S/C20H17N3O2/c21-11-14-6-4-13(5-7-14)10-18(24)23-9-8-15-2-1-3-16-19(15)17(23)12-22-20(16)25/h1-7,17H,8-10,12H2,(H,22,25)
InChIKeyBFDSPWGICSDYBD-UHFFFAOYSA-N
XLogP1.97
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nvp-dky709
CID 137519326
Naphthalenediimide
CID 157464
N-(1-benzylpiperidin-4-yl)naphthalene-2-carboxamide
CID 16725912
N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-2-carboxamide
CID 35296170
3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
CID 11249888
N-ethyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216680
N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216683
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzonitrile
CID 25218017
N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25218397
2,6-dimethyl-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide
CID 57557335
(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
CID 134355432
1,2,3,8,9,9a-hexahydro-7H-benzo[de]-1,7-naphthyridin-7-one
CID 25143886

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile?
The IUPAC name of 4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile (CID 24772009) is 4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile is N#Cc1ccc(CC(=O)N2CCc3cccc4c3C2CNC4=O)cc1.
What is the InChIKey of 4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile?
The InChIKey is BFDSPWGICSDYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c21-11-14-6-4-13(5-7-14)10-18(24)23-9-8-15-2-1-3-16-19(15)17(23)12-22-20(16)25/h1-7,17H,8-10,12H2,(H,22,25).
What are the key properties of 4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile?
4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile has a molecular weight of 331.38 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile is sourced from PubChem (CID 24772009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).