(4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C23H16F2N4O2 — CID 51967169

IUPAC(4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2ccc3nc(-c4cc(F)ccc4F)[nH]c3c2)c2ccccc2N1
InChIInChI=1S/C23H16F2N4O2/c24-12-5-7-17(25)16(9-12)22-28-19-8-6-13(10-20(19)29-22)26-23(31)15-11-21(30)27-18-4-2-1-3-14(15)18/h1-10,15H,11H2,(H,26,31)(H,27,30)(H,28,29)/t15-/m0/s1
InChIKeyCYZXJPVZZKJGHR-HNNXBMFYSA-N
MW418.40 g/mol
LogP4.57
Rot. Bonds3

About (4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

(4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 51967169) has the molecular formula C23H16F2N4O2 and a molecular weight of 418.40 g/mol. Its IUPAC name is (4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID51967169
Molecular FormulaC23H16F2N4O2
Molecular Weight418.40 g/mol
Exact Mass418.12
IUPAC Name(4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2ccc3nc(-c4cc(F)ccc4F)[nH]c3c2)c2ccccc2N1
InChIInChI=1S/C23H16F2N4O2/c24-12-5-7-17(25)16(9-12)22-28-19-8-6-13(10-20(19)29-22)26-23(31)15-11-21(30)27-18-4-2-1-3-14(15)18/h1-10,15H,11H2,(H,26,31)(H,27,30)(H,28,29)/t15-/m0/s1
InChIKeyCYZXJPVZZKJGHR-HNNXBMFYSA-N
XLogP4.57
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of (4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 51967169) is (4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for (4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for (4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is O=C1C[C@H](C(=O)Nc2ccc3nc(-c4cc(F)ccc4F)[nH]c3c2)c2ccccc2N1.
What is the InChIKey of (4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is CYZXJPVZZKJGHR-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H16F2N4O2/c24-12-5-7-17(25)16(9-12)22-28-19-8-6-13(10-20(19)29-22)26-23(31)15-11-21(30)27-18-4-2-1-3-14(15)18/h1-10,15H,11H2,(H,26,31)(H,27,30)(H,28,29)/t15-/m0/s1.
What are the key properties of (4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
(4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 418.40 g/mol, XLogP of 4.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 51967169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).