3-[4-[8-fluoro-2-(1,3-thiazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]propan-1-one

C38H35FN4O3S2 — CID 137389037

About 3-[4-[8-fluoro-2-(1,3-thiazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]propan-1-one

3-[4-[8-fluoro-2-(1,3-thiazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]propan-1-one (PubChem CID 137389037) has the molecular formula C38H35FN4O3S2 and a molecular weight of 678.86 g/mol. Its IUPAC name is 3-[4-[8-fluoro-2-(1,3-thiazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-[8-fluoro-2-(1,3-thiazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]propan-1-one
• PubChem CID: 137389037
• Molecular Formula: C38H35FN4O3S2
• Molecular Weight: 678.86 g/mol
• Exact Mass: 678.21
• IUPAC Name: 3-[4-[8-fluoro-2-(1,3-thiazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]propan-1-one
• SMILES: Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)CCc2ccc(C(=O)N3CCc4cc(-c5nccs5)sc4-c4ccc(F)cc43)cc2)c1
• InChI: InChI=1S/C38H35FN4O3S2/c1-24-18-30(35(41-21-24)42-22-38(23-42)11-15-46-16-12-38)32(44)9-4-25-2-5-26(6-3-25)37(45)43-14-10-27-19-33(36-40-13-17-47-36)48-34(27)29-8-7-28(39)20-31(29)43/h2-3,5-8,13,17-21H,4,9-12,14-16,22-23H2,1H3
• InChIKey: QCOLFWBOTHFSJS-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 75.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.86
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-fluoro-2-(1,3-thiazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]propan-1-one?

The IUPAC name of 3-[4-[8-fluoro-2-(1,3-thiazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]propan-1-one (CID 137389037) is 3-[4-[8-fluoro-2-(1,3-thiazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]propan-1-one.

What is the SMILES notation for 3-[4-[8-fluoro-2-(1,3-thiazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]propan-1-one?

The canonical SMILES for 3-[4-[8-fluoro-2-(1,3-thiazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]propan-1-one is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)CCc2ccc(C(=O)N3CCc4cc(-c5nccs5)sc4-c4ccc(F)cc43)cc2)c1.

What is the InChIKey of 3-[4-[8-fluoro-2-(1,3-thiazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]propan-1-one?

The InChIKey is QCOLFWBOTHFSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN4O3S2/c1-24-18-30(35(41-21-24)42-22-38(23-42)11-15-46-16-12-38)32(44)9-4-25-2-5-26(6-3-25)37(45)43-14-10-27-19-33(36-40-13-17-47-36)48-34(27)29-8-7-28(39)20-31(29)43/h2-3,5-8,13,17-21H,4,9-12,14-16,22-23H2,1H3.

What are the key properties of 3-[4-[8-fluoro-2-(1,3-thiazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]propan-1-one?

3-[4-[8-fluoro-2-(1,3-thiazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]propan-1-one has a molecular weight of 678.86 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[8-fluoro-2-(1,3-thiazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 137389037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).