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

C43H44FN5O4S — CID 142512360

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

N-(2,6-dimethylphenyl)-8-fluoro-6-[4-(methylamino)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde (PubChem CID 142512360) has the molecular formula C43H44FN5O4S and a molecular weight of 745.92 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-8-fluoro-6-[4-(methylamino)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-8-fluoro-6-[4-(methylamino)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde
• PubChem CID: 142512360
• Molecular Formula: C43H44FN5O4S
• Molecular Weight: 745.92 g/mol
• Exact Mass: 745.31
• IUPAC Name: N-(2,6-dimethylphenyl)-8-fluoro-6-[4-(methylamino)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde
• SMILES: CNc1ccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4C)sc3-c3ccc(F)cc32)cc1.Cc1ccc(C=O)c(N2CC3(CCOCC3)C2)n1
• InChI: InChI=1S/C29H26FN3O2S.C14H18N2O2/c1-17-5-4-6-18(2)26(17)32-28(34)25-15-20-13-14-33(29(35)19-7-10-22(31-3)11-8-19)24-16-21(30)9-12-23(24)27(20)36-25;1-11-2-3-12(8-17)13(15-11)16-9-14(10-16)4-6-18-7-5-14/h4-12,15-16,31H,13-14H2,1-3H3,(H,32,34);2-3,8H,4-7,9-10H2,1H3
• InChIKey: LFQYJCGCMYUJMP-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.92
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2,6-dimethylphenyl)-8-fluoro-6-[4-(methylamino)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde (CID 142512360) is N-(2,6-dimethylphenyl)-8-fluoro-6-[4-(methylamino)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde.

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

The canonical SMILES for N-(2,6-dimethylphenyl)-8-fluoro-6-[4-(methylamino)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde is CNc1ccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4C)sc3-c3ccc(F)cc32)cc1.Cc1ccc(C=O)c(N2CC3(CCOCC3)C2)n1.

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

The InChIKey is LFQYJCGCMYUJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O2S.C14H18N2O2/c1-17-5-4-6-18(2)26(17)32-28(34)25-15-20-13-14-33(29(35)19-7-10-22(31-3)11-8-19)24-16-21(30)9-12-23(24)27(20)36-25;1-11-2-3-12(8-17)13(15-11)16-9-14(10-16)4-6-18-7-5-14/h4-12,15-16,31H,13-14H2,1-3H3,(H,32,34);2-3,8H,4-7,9-10H2,1H3.

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

N-(2,6-dimethylphenyl)-8-fluoro-6-[4-(methylamino)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde has a molecular weight of 745.92 g/mol, XLogP of 8.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-8-fluoro-6-[4-(methylamino)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 142512360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).