2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile

C21H17ClN4O2 — CID 99642681

IUPAC2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccccc2Cl)oc1N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H17ClN4O2/c22-16-5-2-1-4-15(16)20-24-17(9-23)21(28-20)25-10-13-8-14(12-25)18-6-3-7-19(27)26(18)11-13/h1-7,13-14H,8,10-12H2/t13-,14+/m0/s1
InChIKeyRSSKWJMOBDPEOI-UONOGXRCSA-N
MW392.85 g/mol
LogP3.65
Rot. Bonds2

About 2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile

2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 99642681) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
PubChem CID99642681
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccccc2Cl)oc1N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H17ClN4O2/c22-16-5-2-1-4-15(16)20-24-17(9-23)21(28-20)25-10-13-8-14(12-25)18-6-3-7-19(27)26(18)11-13/h1-7,13-14H,8,10-12H2/t13-,14+/m0/s1
InChIKeyRSSKWJMOBDPEOI-UONOGXRCSA-N
XLogP3.65
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile 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

2-(2-methoxyphenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
CID 163045760
2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
CID 39378402
[2-(2,4-dichlorophenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium
CID 4216005
2-[(2-methoxyphenoxy)methyl]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
CID 162880375
2-[(2-methoxyphenoxy)methyl]-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
CID 99644369
2-(2-chlorophenyl)-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile
CID 892116
[2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium
CID 4637917
[2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium
CID 45126792
[2-(4-methoxyphenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium
CID 98135784
11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 5302799
(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 26370611
2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 172898350

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile (CID 99642681) is 2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccccc2Cl)oc1N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of 2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is RSSKWJMOBDPEOI-UONOGXRCSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-16-5-2-1-4-15(16)20-24-17(9-23)21(28-20)25-10-13-8-14(12-25)18-6-3-7-19(27)26(18)11-13/h1-7,13-14H,8,10-12H2/t13-,14+/m0/s1.
What are the key properties of 2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile?
2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 392.85 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 99642681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).