N-[5-[5-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-methyl-8,9-dihydro-7H-pyrido[2,3-c]azepin-3-yl]-3-pyridinyl]-2-phenylacetamide

C36H29FN6O — CID 145037967

About N-[5-[5-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-methyl-8,9-dihydro-7H-pyrido[2,3-c]azepin-3-yl]-3-pyridinyl]-2-phenylacetamide

N-[5-[5-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-methyl-8,9-dihydro-7H-pyrido[2,3-c]azepin-3-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 145037967) has the molecular formula C36H29FN6O and a molecular weight of 580.67 g/mol. Its IUPAC name is N-[5-[5-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-methyl-8,9-dihydro-7H-pyrido[2,3-c]azepin-3-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[5-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-methyl-8,9-dihydro-7H-pyrido[2,3-c]azepin-3-yl]-3-pyridinyl]-2-phenylacetamide
• PubChem CID: 145037967
• Molecular Formula: C36H29FN6O
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.24
• IUPAC Name: N-[5-[5-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-methyl-8,9-dihydro-7H-pyrido[2,3-c]azepin-3-yl]-3-pyridinyl]-2-phenylacetamide
• SMILES: CC1C=C(c2nc3c(-c4ccc(F)cc4)cccc3[nH]2)c2cc(-c3cncc(NC(=O)Cc4ccccc4)c3)cnc2CN1
• InChI: InChI=1S/C36H29FN6O/c1-22-14-31(36-42-32-9-5-8-29(35(32)43-36)24-10-12-27(37)13-11-24)30-17-26(19-40-33(30)21-39-22)25-16-28(20-38-18-25)41-34(44)15-23-6-3-2-4-7-23/h2-14,16-20,22,39H,15,21H2,1H3,(H,41,44)(H,42,43)
• InChIKey: STHAGVQBGDWSKW-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-methyl-8,9-dihydro-7H-pyrido[2,3-c]azepin-3-yl]-3-pyridinyl]-2-phenylacetamide?

The IUPAC name of N-[5-[5-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-methyl-8,9-dihydro-7H-pyrido[2,3-c]azepin-3-yl]-3-pyridinyl]-2-phenylacetamide (CID 145037967) is N-[5-[5-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-methyl-8,9-dihydro-7H-pyrido[2,3-c]azepin-3-yl]-3-pyridinyl]-2-phenylacetamide.

What is the SMILES notation for N-[5-[5-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-methyl-8,9-dihydro-7H-pyrido[2,3-c]azepin-3-yl]-3-pyridinyl]-2-phenylacetamide?

The canonical SMILES for N-[5-[5-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-methyl-8,9-dihydro-7H-pyrido[2,3-c]azepin-3-yl]-3-pyridinyl]-2-phenylacetamide is CC1C=C(c2nc3c(-c4ccc(F)cc4)cccc3[nH]2)c2cc(-c3cncc(NC(=O)Cc4ccccc4)c3)cnc2CN1.

What is the InChIKey of N-[5-[5-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-methyl-8,9-dihydro-7H-pyrido[2,3-c]azepin-3-yl]-3-pyridinyl]-2-phenylacetamide?

The InChIKey is STHAGVQBGDWSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29FN6O/c1-22-14-31(36-42-32-9-5-8-29(35(32)43-36)24-10-12-27(37)13-11-24)30-17-26(19-40-33(30)21-39-22)25-16-28(20-38-18-25)41-34(44)15-23-6-3-2-4-7-23/h2-14,16-20,22,39H,15,21H2,1H3,(H,41,44)(H,42,43).

What are the key properties of N-[5-[5-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-methyl-8,9-dihydro-7H-pyrido[2,3-c]azepin-3-yl]-3-pyridinyl]-2-phenylacetamide?

N-[5-[5-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-methyl-8,9-dihydro-7H-pyrido[2,3-c]azepin-3-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 580.67 g/mol, XLogP of 6.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-methyl-8,9-dihydro-7H-pyrido[2,3-c]azepin-3-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 145037967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).