(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile

C23H17N3O2 — CID 99806147

IUPAC(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile
SMILESCOc1ccc([C@@H]2CC(=O)c3cc(C#N)c4nc5ccccc5n4c3C2)cc1
InChIInChI=1S/C23H17N3O2/c1-28-17-8-6-14(7-9-17)15-11-21-18(22(27)12-15)10-16(13-24)23-25-19-4-2-3-5-20(19)26(21)23/h2-10,15H,11-12H2,1H3/t15-/m0/s1
InChIKeyVUFJTBMOVOTJQD-HNNXBMFYSA-N
MW367.41 g/mol
LogP4.28
Rot. Bonds2

About (2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile

(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile (PubChem CID 99806147) has the molecular formula C23H17N3O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile
PubChem CID99806147
Molecular FormulaC23H17N3O2
Molecular Weight367.41 g/mol
Exact Mass367.13
IUPAC Name(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile
SMILESCOc1ccc([C@@H]2CC(=O)c3cc(C#N)c4nc5ccccc5n4c3C2)cc1
InChIInChI=1S/C23H17N3O2/c1-28-17-8-6-14(7-9-17)15-11-21-18(22(27)12-15)10-16(13-24)23-25-19-4-2-3-5-20(19)26(21)23/h2-10,15H,11-12H2,1H3/t15-/m0/s1
InChIKeyVUFJTBMOVOTJQD-HNNXBMFYSA-N
XLogP4.28
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile?
The IUPAC name of (2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile (CID 99806147) is (2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile.
What is the SMILES notation for (2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile?
The canonical SMILES for (2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile is COc1ccc([C@@H]2CC(=O)c3cc(C#N)c4nc5ccccc5n4c3C2)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile?
The InChIKey is VUFJTBMOVOTJQD-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H17N3O2/c1-28-17-8-6-14(7-9-17)15-11-21-18(22(27)12-15)10-16(13-24)23-25-19-4-2-3-5-20(19)26(21)23/h2-10,15H,11-12H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile?
(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile has a molecular weight of 367.41 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-benzimidazolo[1,2-a]quinoline-6-carbonitrile is sourced from PubChem (CID 99806147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).