N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carboxamide

C44H36F2N4O4S — CID 161084205

About N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carboxamide

N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carboxamide (PubChem CID 161084205) has the molecular formula C44H36F2N4O4S and a molecular weight of 754.86 g/mol. Its IUPAC name is N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carboxamide
• PubChem CID: 161084205
• Molecular Formula: C44H36F2N4O4S
• Molecular Weight: 754.86 g/mol
• Exact Mass: 754.24
• IUPAC Name: N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carboxamide
• SMILES: O=C(Cc1c(F)cccc1F)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4ccccc4nc3N3CC4(CCOCC4)C3)cc1)CC2
• InChI: InChI=1S/C44H36F2N4O4S/c45-34-8-5-9-35(46)32(34)24-38(51)39-23-29-16-19-50(37-11-4-2-7-31(37)40(29)55-39)43(53)27-12-14-30(15-13-27)47-42(52)33-22-28-6-1-3-10-36(28)48-41(33)49-25-44(26-49)17-20-54-21-18-44/h1-15,22-23H,16-21,24-26H2,(H,47,52)
• InChIKey: UGHGZSFGSFTPPF-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.86
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carboxamide?

The IUPAC name of N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carboxamide (CID 161084205) is N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carboxamide.

What is the SMILES notation for N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carboxamide?

The canonical SMILES for N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carboxamide is O=C(Cc1c(F)cccc1F)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4ccccc4nc3N3CC4(CCOCC4)C3)cc1)CC2.

What is the InChIKey of N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carboxamide?

The InChIKey is UGHGZSFGSFTPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36F2N4O4S/c45-34-8-5-9-35(46)32(34)24-38(51)39-23-29-16-19-50(37-11-4-2-7-31(37)40(29)55-39)43(53)27-12-14-30(15-13-27)47-42(52)33-22-28-6-1-3-10-36(28)48-41(33)49-25-44(26-49)17-20-54-21-18-44/h1-15,22-23H,16-21,24-26H2,(H,47,52).

What are the key properties of N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carboxamide?

N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carboxamide has a molecular weight of 754.86 g/mol, XLogP of 8.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carboxamide is sourced from PubChem (CID 161084205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).