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

C44H42FN5O4S — CID 155205015

About N-[4-[4-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-5-methyl-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-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-5-methyl-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 155205015) has the molecular formula C44H42FN5O4S and a molecular weight of 755.92 g/mol. Its IUPAC name is N-[4-[4-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-5-methyl-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-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-5-methyl-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: 155205015
• Molecular Formula: C44H42FN5O4S
• Molecular Weight: 755.92 g/mol
• Exact Mass: 755.29
• IUPAC Name: N-[4-[4-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• SMILES: CC1=C(c2ccc(C(=O)Nc3c(C)cccc3F)s2)CCN(C(=O)c2ccc(NC(=O)c3cc(C)cnc3N3CC4(CCOCC4)C3)cc2)c2ccccc21
• InChI: InChI=1S/C44H42FN5O4S/c1-27-23-34(40(46-24-27)49-25-44(26-49)18-21-54-22-19-44)41(51)47-31-13-11-30(12-14-31)43(53)50-20-17-33(29(3)32-8-4-5-10-36(32)50)37-15-16-38(55-37)42(52)48-39-28(2)7-6-9-35(39)45/h4-16,23-24H,17-22,25-26H2,1-3H3,(H,47,51)(H,48,52)
• InChIKey: HXVUALPWJQXLBT-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.92
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-5-methyl-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-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 155205015) is N-[4-[4-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-5-methyl-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-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-5-methyl-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-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is CC1=C(c2ccc(C(=O)Nc3c(C)cccc3F)s2)CCN(C(=O)c2ccc(NC(=O)c3cc(C)cnc3N3CC4(CCOCC4)C3)cc2)c2ccccc21.

What is the InChIKey of N-[4-[4-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-5-methyl-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 HXVUALPWJQXLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42FN5O4S/c1-27-23-34(40(46-24-27)49-25-44(26-49)18-21-54-22-19-44)41(51)47-31-13-11-30(12-14-31)43(53)50-20-17-33(29(3)32-8-4-5-10-36(32)50)37-15-16-38(55-37)42(52)48-39-28(2)7-6-9-35(39)45/h4-16,23-24H,17-22,25-26H2,1-3H3,(H,47,51)(H,48,52).

What are the key properties of N-[4-[4-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-5-methyl-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-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-5-methyl-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 755.92 g/mol, XLogP of 9.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-5-methyl-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 155205015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).