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

C40H35FN6O3S — CID 137389552

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

N-[4-[8-fluoro-2-(1H-indazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 137389552) has the molecular formula C40H35FN6O3S and a molecular weight of 698.82 g/mol. Its IUPAC name is N-[4-[8-fluoro-2-(1H-indazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[8-fluoro-2-(1H-indazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• PubChem CID: 137389552
• Molecular Formula: C40H35FN6O3S
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.25
• IUPAC Name: N-[4-[8-fluoro-2-(1H-indazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• SMILES: Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5ccc6[nH]ncc6c5)sc4-c4ccc(F)cc43)cc2)c1
• InChI: InChI=1S/C40H35FN6O3S/c1-24-16-32(37(42-20-24)46-22-40(23-46)11-14-50-15-12-40)38(48)44-30-6-2-25(3-7-30)39(49)47-13-10-27-18-35(26-4-9-33-28(17-26)21-43-45-33)51-36(27)31-8-5-29(41)19-34(31)47/h2-9,16-21H,10-15,22-23H2,1H3,(H,43,45)(H,44,48)
• InChIKey: UFWCTRNJYNGSJP-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[8-fluoro-2-(1H-indazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 137389552) is N-[4-[8-fluoro-2-(1H-indazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-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-[8-fluoro-2-(1H-indazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[8-fluoro-2-(1H-indazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5ccc6[nH]ncc6c5)sc4-c4ccc(F)cc43)cc2)c1.

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

The InChIKey is UFWCTRNJYNGSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35FN6O3S/c1-24-16-32(37(42-20-24)46-22-40(23-46)11-14-50-15-12-40)38(48)44-30-6-2-25(3-7-30)39(49)47-13-10-27-18-35(26-4-9-33-28(17-26)21-43-45-33)51-36(27)31-8-5-29(41)19-34(31)47/h2-9,16-21H,10-15,22-23H2,1H3,(H,43,45)(H,44,48).

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

N-[4-[8-fluoro-2-(1H-indazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 698.82 g/mol, XLogP of 7.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[8-fluoro-2-(1H-indazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 137389552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).