(2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile

C19H14N4O3 — CID 129358946

IUPAC(2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile
SMILESC[C@@H]1Oc2c(cccc2C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)NC1=O
InChIInChI=1S/C19H14N4O3/c1-10-19(25)23-15-8-4-5-11(17(15)26-10)16(24)12(9-20)18-21-13-6-2-3-7-14(13)22-18/h2-8,10,12H,1H3,(H,21,22)(H,23,25)/t10-,12+/m0/s1
InChIKeyJVCRYSNRRIQKKK-CMPLNLGQSA-N
MW346.35 g/mol
LogP2.77
Rot. Bonds3

About (2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile

(2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile (PubChem CID 129358946) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is (2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile
PubChem CID129358946
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name(2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile
SMILESC[C@@H]1Oc2c(cccc2C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)NC1=O
InChIInChI=1S/C19H14N4O3/c1-10-19(25)23-15-8-4-5-11(17(15)26-10)16(24)12(9-20)18-21-13-6-2-3-7-14(13)22-18/h2-8,10,12H,1H3,(H,21,22)(H,23,25)/t10-,12+/m0/s1
InChIKeyJVCRYSNRRIQKKK-CMPLNLGQSA-N
XLogP2.77
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile 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

3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86812956
(2R)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
CID 6928339
2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
CID 2729248
2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile
CID 154773694
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
(2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
CID 97003415
(2R)-2-(1H-benzimidazol-2-yl)-3-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)-3-oxopropanenitrile
CID 97066482
2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile
CID 2999322
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
CID 2376701
2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile
CID 23963467
2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile
CID 71896666

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile?
The IUPAC name of (2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile (CID 129358946) is (2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile.
What is the SMILES notation for (2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile?
The canonical SMILES for (2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile is C[C@@H]1Oc2c(cccc2C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)NC1=O.
What is the InChIKey of (2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile?
The InChIKey is JVCRYSNRRIQKKK-CMPLNLGQSA-N. The full InChI is InChI=1S/C19H14N4O3/c1-10-19(25)23-15-8-4-5-11(17(15)26-10)16(24)12(9-20)18-21-13-6-2-3-7-14(13)22-18/h2-8,10,12H,1H3,(H,21,22)(H,23,25)/t10-,12+/m0/s1.
What are the key properties of (2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile?
(2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile has a molecular weight of 346.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl]-3-oxopropanenitrile is sourced from PubChem (CID 129358946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).