N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C39H33Cl2FN6O4S — CID 137389315

About N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 137389315) has the molecular formula C39H33Cl2FN6O4S and a molecular weight of 771.70 g/mol. Its IUPAC name is N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 137389315
• Molecular Formula: C39H33Cl2FN6O4S
• Molecular Weight: 771.70 g/mol
• Exact Mass: 770.16
• IUPAC Name: N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(Cl)cncc5Cl)sc4-c4ccc(F)cc43)cc2)c1
• InChI: InChI=1S/C39H33Cl2FN6O4S/c1-22-14-28(35(44-17-22)47-20-39(21-47)9-12-52-13-10-39)36(49)45-26-5-2-23(3-6-26)38(51)48-11-8-24-15-32(37(50)46-33-29(40)18-43-19-30(33)41)53-34(24)27-7-4-25(42)16-31(27)48/h2-7,14-19H,8-13,20-21H2,1H3,(H,45,49)(H,43,46,50)
• InChIKey: UTYWBGWPZXCAAV-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.70
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 137389315) is N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(Cl)cncc5Cl)sc4-c4ccc(F)cc43)cc2)c1.

What is the InChIKey of N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is UTYWBGWPZXCAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33Cl2FN6O4S/c1-22-14-28(35(44-17-22)47-20-39(21-47)9-12-52-13-10-39)36(49)45-26-5-2-23(3-6-26)38(51)48-11-8-24-15-32(37(50)46-33-29(40)18-43-19-30(33)41)53-34(24)27-7-4-25(42)16-31(27)48/h2-7,14-19H,8-13,20-21H2,1H3,(H,45,49)(H,43,46,50).

What are the key properties of N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 771.70 g/mol, XLogP of 8.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 137389315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).