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

C40H37F2N5O4S — CID 137391707

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

N-[4-[2-[[(2,6-difluorophenyl)-hydroxymethyl]amino]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 137391707) has the molecular formula C40H37F2N5O4S and a molecular weight of 721.83 g/mol. Its IUPAC name is N-[4-[2-[[(2,6-difluorophenyl)-hydroxymethyl]amino]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[[(2,6-difluorophenyl)-hydroxymethyl]amino]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• PubChem CID: 137391707
• Molecular Formula: C40H37F2N5O4S
• Molecular Weight: 721.83 g/mol
• Exact Mass: 721.25
• IUPAC Name: N-[4-[2-[[(2,6-difluorophenyl)-hydroxymethyl]amino]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCc4cc(NC(O)c5c(F)cccc5F)sc4-c4ccccc43)cc2)c(N2CC3(CCOCC3)C2)n1
• InChI: InChI=1S/C40H37F2N5O4S/c1-24-9-14-29(36(43-24)46-22-40(23-46)16-19-51-20-17-40)37(48)44-27-12-10-25(11-13-27)39(50)47-18-15-26-21-33(52-35(26)28-5-2-3-8-32(28)47)45-38(49)34-30(41)6-4-7-31(34)42/h2-14,21,38,45,49H,15-20,22-23H2,1H3,(H,44,48)
• InChIKey: RISCJSOOCZGXDU-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.83
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[[(2,6-difluorophenyl)-hydroxymethyl]amino]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 137391707) is N-[4-[2-[[(2,6-difluorophenyl)-hydroxymethyl]amino]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[2-[[(2,6-difluorophenyl)-hydroxymethyl]amino]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCc4cc(NC(O)c5c(F)cccc5F)sc4-c4ccccc43)cc2)c(N2CC3(CCOCC3)C2)n1.

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

The InChIKey is RISCJSOOCZGXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F2N5O4S/c1-24-9-14-29(36(43-24)46-22-40(23-46)16-19-51-20-17-40)37(48)44-27-12-10-25(11-13-27)39(50)47-18-15-26-21-33(52-35(26)28-5-2-3-8-32(28)47)45-38(49)34-30(41)6-4-7-31(34)42/h2-14,21,38,45,49H,15-20,22-23H2,1H3,(H,44,48).

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

N-[4-[2-[[(2,6-difluorophenyl)-hydroxymethyl]amino]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 721.83 g/mol, XLogP of 7.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[(2,6-difluorophenyl)-hydroxymethyl]amino]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 137391707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).