9,10-difluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid

C33H28F2N4O5S — CID 137389106

About 9,10-difluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid

9,10-difluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid (PubChem CID 137389106) has the molecular formula C33H28F2N4O5S and a molecular weight of 630.67 g/mol. Its IUPAC name is 9,10-difluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid.

Molecular Properties

• Compound Name: 9,10-difluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
• PubChem CID: 137389106
• Molecular Formula: C33H28F2N4O5S
• Molecular Weight: 630.67 g/mol
• Exact Mass: 630.17
• IUPAC Name: 9,10-difluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
• SMILES: O=C(O)c1cc2c(s1)-c1c(ccc(F)c1F)N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2
• InChI: InChI=1S/C33H28F2N4O5S/c34-23-7-8-24-26(27(23)35)28-20(16-25(45-28)32(42)43)9-13-39(24)31(41)19-3-5-21(6-4-19)37-30(40)22-2-1-12-36-29(22)38-17-33(18-38)10-14-44-15-11-33/h1-8,12,16H,9-11,13-15,17-18H2,(H,37,40)(H,42,43)
• InChIKey: BJWAIUIHQJWSHM-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.67
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9,10-difluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?

The IUPAC name of 9,10-difluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid (CID 137389106) is 9,10-difluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid.

What is the SMILES notation for 9,10-difluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?

The canonical SMILES for 9,10-difluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid is O=C(O)c1cc2c(s1)-c1c(ccc(F)c1F)N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2.

What is the InChIKey of 9,10-difluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?

The InChIKey is BJWAIUIHQJWSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N4O5S/c34-23-7-8-24-26(27(23)35)28-20(16-25(45-28)32(42)43)9-13-39(24)31(41)19-3-5-21(6-4-19)37-30(40)22-2-1-12-36-29(22)38-17-33(18-38)10-14-44-15-11-33/h1-8,12,16H,9-11,13-15,17-18H2,(H,37,40)(H,42,43).

What are the key properties of 9,10-difluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?

9,10-difluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid has a molecular weight of 630.67 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9,10-difluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid is sourced from PubChem (CID 137389106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).