2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide

C30H28ClFN4O2 — CID 19957177

About 2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide

2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide (PubChem CID 19957177) has the molecular formula C30H28ClFN4O2 and a molecular weight of 531.03 g/mol. Its IUPAC name is 2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide
• PubChem CID: 19957177
• Molecular Formula: C30H28ClFN4O2
• Molecular Weight: 531.03 g/mol
• Exact Mass: 530.19
• IUPAC Name: 2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide
• SMILES: Cc1cc(NC(=O)c2ccc(F)cc2Cl)ccc1C(=O)N1Cc2ccc(CN(C)C)n2Cc2ccccc21
• InChI: InChI=1S/C30H28ClFN4O2/c1-19-14-22(33-29(37)26-12-8-21(32)15-27(26)31)9-13-25(19)30(38)36-18-24-11-10-23(17-34(2)3)35(24)16-20-6-4-5-7-28(20)36/h4-15H,16-18H2,1-3H3,(H,33,37)
• InChIKey: WFCPOHISJUAUMN-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.03
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide?

The IUPAC name of 2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide (CID 19957177) is 2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide?

The canonical SMILES for 2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)ccc1C(=O)N1Cc2ccc(CN(C)C)n2Cc2ccccc21.

What is the InChIKey of 2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide?

The InChIKey is WFCPOHISJUAUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O2/c1-19-14-22(33-29(37)26-12-8-21(32)15-27(26)31)9-13-25(19)30(38)36-18-24-11-10-23(17-34(2)3)35(24)16-20-6-4-5-7-28(20)36/h4-15H,16-18H2,1-3H3,(H,33,37).

What are the key properties of 2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide?

2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide has a molecular weight of 531.03 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 19957177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).