N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

C45H41F2N5O4 — CID 155204847

About N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 155204847) has the molecular formula C45H41F2N5O4 and a molecular weight of 753.85 g/mol. Its IUPAC name is N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• PubChem CID: 155204847
• Molecular Formula: C45H41F2N5O4
• Molecular Weight: 753.85 g/mol
• Exact Mass: 753.31
• IUPAC Name: N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• SMILES: Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCC(c4ccc(C(=O)Nc5c(C)cccc5F)cc4F)=Cc4ccccc43)cc2)c1
• InChI: InChI=1S/C45H41F2N5O4/c1-28-22-36(41(48-25-28)51-26-45(27-51)17-20-56-21-18-45)43(54)49-34-13-10-30(11-14-34)44(55)52-19-16-31(23-32-7-3-4-9-39(32)52)35-15-12-33(24-38(35)47)42(53)50-40-29(2)6-5-8-37(40)46/h3-15,22-25H,16-21,26-27H2,1-2H3,(H,49,54)(H,50,53)
• InChIKey: HRNFTSLWKPKMKH-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.85
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 155204847) is N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCC(c4ccc(C(=O)Nc5c(C)cccc5F)cc4F)=Cc4ccccc43)cc2)c1.

What is the InChIKey of N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The InChIKey is HRNFTSLWKPKMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41F2N5O4/c1-28-22-36(41(48-25-28)51-26-45(27-51)17-20-56-21-18-45)43(54)49-34-13-10-30(11-14-34)44(55)52-19-16-31(23-32-7-3-4-9-39(32)52)35-15-12-33(24-38(35)47)42(53)50-40-29(2)6-5-8-37(40)46/h3-15,22-25H,16-21,26-27H2,1-2H3,(H,49,54)(H,50,53).

What are the key properties of N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 753.85 g/mol, XLogP of 8.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 155204847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).