N-[4-(8-fluoro-2-pyridin-2-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

C38H34FN5O3S — CID 137391618

About N-[4-(8-fluoro-2-pyridin-2-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-pyridin-2-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 137391618) has the molecular formula C38H34FN5O3S and a molecular weight of 659.79 g/mol. Its IUPAC name is N-[4-(8-fluoro-2-pyridin-2-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-pyridin-2-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: 137391618
• Molecular Formula: C38H34FN5O3S
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.24
• IUPAC Name: N-[4-(8-fluoro-2-pyridin-2-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(-c5ccccn5)sc4-c4ccc(F)cc43)cc2)c1
• InChI: InChI=1S/C38H34FN5O3S/c1-24-18-30(35(41-21-24)43-22-38(23-43)12-16-47-17-13-38)36(45)42-28-8-5-25(6-9-28)37(46)44-15-11-26-19-33(31-4-2-3-14-40-31)48-34(26)29-10-7-27(39)20-32(29)44/h2-10,14,18-21H,11-13,15-17,22-23H2,1H3,(H,42,45)
• InChIKey: GUBAIEDTHWKNQR-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-fluoro-2-pyridin-2-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-pyridin-2-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 137391618) is N-[4-(8-fluoro-2-pyridin-2-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-pyridin-2-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-pyridin-2-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(-c5ccccn5)sc4-c4ccc(F)cc43)cc2)c1.

What is the InChIKey of N-[4-(8-fluoro-2-pyridin-2-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 GUBAIEDTHWKNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34FN5O3S/c1-24-18-30(35(41-21-24)43-22-38(23-43)12-16-47-17-13-38)36(45)42-28-8-5-25(6-9-28)37(46)44-15-11-26-19-33(31-4-2-3-14-40-31)48-34(26)29-10-7-27(39)20-32(29)44/h2-10,14,18-21H,11-13,15-17,22-23H2,1H3,(H,42,45).

What are the key properties of N-[4-(8-fluoro-2-pyridin-2-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-pyridin-2-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 659.79 g/mol, XLogP of 7.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(8-fluoro-2-pyridin-2-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 137391618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).