8-fluoro-6-[4-(methylamino)benzoyl]-N-(oxolan-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde

C39H42FN5O5S — CID 142512403

About 8-fluoro-6-[4-(methylamino)benzoyl]-N-(oxolan-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde

8-fluoro-6-[4-(methylamino)benzoyl]-N-(oxolan-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde (PubChem CID 142512403) has the molecular formula C39H42FN5O5S and a molecular weight of 711.86 g/mol. Its IUPAC name is 8-fluoro-6-[4-(methylamino)benzoyl]-N-(oxolan-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 8-fluoro-6-[4-(methylamino)benzoyl]-N-(oxolan-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde
• PubChem CID: 142512403
• Molecular Formula: C39H42FN5O5S
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.29
• IUPAC Name: 8-fluoro-6-[4-(methylamino)benzoyl]-N-(oxolan-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde
• SMILES: CNc1ccc(C(=O)N2CCc3cc(C(=O)NC4CCOC4)sc3-c3ccc(F)cc32)cc1.Cc1cnc(N2CC3(CCOCC3)C2)c(C=O)c1
• InChI: InChI=1S/C25H24FN3O3S.C14H18N2O2/c1-27-18-5-2-15(3-6-18)25(31)29-10-8-16-12-22(24(30)28-19-9-11-32-14-19)33-23(16)20-7-4-17(26)13-21(20)29;1-11-6-12(8-17)13(15-7-11)16-9-14(10-16)2-4-18-5-3-14/h2-7,12-13,19,27H,8-11,14H2,1H3,(H,28,30);6-8H,2-5,9-10H2,1H3
• InChIKey: LTFINBYLPREINF-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 8-fluoro-6-[4-(methylamino)benzoyl]-N-(oxolan-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde (CID 142512403) is 8-fluoro-6-[4-(methylamino)benzoyl]-N-(oxolan-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde.

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

The canonical SMILES for 8-fluoro-6-[4-(methylamino)benzoyl]-N-(oxolan-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde is CNc1ccc(C(=O)N2CCc3cc(C(=O)NC4CCOC4)sc3-c3ccc(F)cc32)cc1.Cc1cnc(N2CC3(CCOCC3)C2)c(C=O)c1.

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

The InChIKey is LTFINBYLPREINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S.C14H18N2O2/c1-27-18-5-2-15(3-6-18)25(31)29-10-8-16-12-22(24(30)28-19-9-11-32-14-19)33-23(16)20-7-4-17(26)13-21(20)29;1-11-6-12(8-17)13(15-7-11)16-9-14(10-16)2-4-18-5-3-14/h2-7,12-13,19,27H,8-11,14H2,1H3,(H,28,30);6-8H,2-5,9-10H2,1H3.

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

8-fluoro-6-[4-(methylamino)benzoyl]-N-(oxolan-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde has a molecular weight of 711.86 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[4-(methylamino)benzoyl]-N-(oxolan-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 142512403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).