5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C33H27FN4O2 — CID 15951707

About 5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 15951707) has the molecular formula C33H27FN4O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is 5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• PubChem CID: 15951707
• Molecular Formula: C33H27FN4O2
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.21
• IUPAC Name: 5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• SMILES: Cc1cc(C(=O)N2Cc3ccc(C(=O)NCc4cccnc4)n3Cc3ccccc32)ccc1-c1ccccc1F
• InChI: InChI=1S/C33H27FN4O2/c1-22-17-24(12-14-27(22)28-9-3-4-10-29(28)34)33(40)38-21-26-13-15-31(32(39)36-19-23-7-6-16-35-18-23)37(26)20-25-8-2-5-11-30(25)38/h2-18H,19-21H2,1H3,(H,36,39)
• InChIKey: RMRPHBMWGDPUIS-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The IUPAC name of 5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 15951707) is 5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

What is the SMILES notation for 5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The canonical SMILES for 5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is Cc1cc(C(=O)N2Cc3ccc(C(=O)NCc4cccnc4)n3Cc3ccccc32)ccc1-c1ccccc1F.

What is the InChIKey of 5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The InChIKey is RMRPHBMWGDPUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O2/c1-22-17-24(12-14-27(22)28-9-3-4-10-29(28)34)33(40)38-21-26-13-15-31(32(39)36-19-23-7-6-16-35-18-23)37(26)20-25-8-2-5-11-30(25)38/h2-18H,19-21H2,1H3,(H,36,39).

What are the key properties of 5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 15951707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).