(4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C26H20ClF2N3O2 — CID 92723999

About (4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92723999) has the molecular formula C26H20ClF2N3O2 and a molecular weight of 479.91 g/mol. Its IUPAC name is (4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• PubChem CID: 92723999
• Molecular Formula: C26H20ClF2N3O2
• Molecular Weight: 479.91 g/mol
• Exact Mass: 479.12
• IUPAC Name: (4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• SMILES: COc1ccc(Cl)cc1NC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1cc(F)cc(F)c1
• InChI: InChI=1S/C26H20ClF2N3O2/c1-34-24-9-8-18(27)13-21(24)30-26(33)32-15-16-5-2-3-6-22(16)31-10-4-7-23(31)25(32)17-11-19(28)14-20(29)12-17/h2-14,25H,15H2,1H3,(H,30,33)/t25-/m0/s1
• InChIKey: DEJQWSPPVJTMQU-VWLOTQADSA-N
• XLogP: 6.55
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.91
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The IUPAC name of (4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92723999) is (4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

What is the SMILES notation for (4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The canonical SMILES for (4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1ccc(Cl)cc1NC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1cc(F)cc(F)c1.

What is the InChIKey of (4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The InChIKey is DEJQWSPPVJTMQU-VWLOTQADSA-N. The full InChI is InChI=1S/C26H20ClF2N3O2/c1-34-24-9-8-18(27)13-21(24)30-26(33)32-15-16-5-2-3-6-22(16)31-10-4-7-23(31)25(32)17-11-19(28)14-20(29)12-17/h2-14,25H,15H2,1H3,(H,30,33)/t25-/m0/s1.

What are the key properties of (4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

(4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 479.91 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92723999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).