N-(2,4-difluoro-6-propan-2-ylphenyl)-8-fluoro-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;ethane;4-(methylamino)benzaldehyde;6-methyl-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazine-4-carbaldehyde

C46H53F3N6O4S — CID 142512227

About N-(2,4-difluoro-6-propan-2-ylphenyl)-8-fluoro-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;ethane;4-(methylamino)benzaldehyde;6-methyl-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazine-4-carbaldehyde

N-(2,4-difluoro-6-propan-2-ylphenyl)-8-fluoro-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;ethane;4-(methylamino)benzaldehyde;6-methyl-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazine-4-carbaldehyde (PubChem CID 142512227) has the molecular formula C46H53F3N6O4S and a molecular weight of 843.03 g/mol. Its IUPAC name is N-(2,4-difluoro-6-propan-2-ylphenyl)-8-fluoro-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;ethane;4-(methylamino)benzaldehyde;6-methyl-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazine-4-carbaldehyde.

Molecular Properties

• Compound Name: N-(2,4-difluoro-6-propan-2-ylphenyl)-8-fluoro-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;ethane;4-(methylamino)benzaldehyde;6-methyl-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazine-4-carbaldehyde
• PubChem CID: 142512227
• Molecular Formula: C46H53F3N6O4S
• Molecular Weight: 843.03 g/mol
• Exact Mass: 842.38
• IUPAC Name: N-(2,4-difluoro-6-propan-2-ylphenyl)-8-fluoro-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;ethane;4-(methylamino)benzaldehyde;6-methyl-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazine-4-carbaldehyde
• SMILES: CC.CC(C)c1cc(F)cc(F)c1NC(=O)c1cc2c(s1)-c1ccc(F)cc1N(C)CC2.CNc1ccc(C=O)cc1.Cc1cc(C=O)c(N2CC3(CCOCC3)C2)nn1
• InChI: InChI=1S/C23H21F3N2OS.C13H17N3O2.C8H9NO.C2H6/c1-12(2)17-9-15(25)10-18(26)21(17)27-23(29)20-8-13-6-7-28(3)19-11-14(24)4-5-16(19)22(13)30-20;1-10-6-11(7-17)12(15-14-10)16-8-13(9-16)2-4-18-5-3-13;1-9-8-4-2-7(6-10)3-5-8;1-2/h4-5,8-12H,6-7H2,1-3H3,(H,27,29);6-7H,2-5,8-9H2,1H3;2-6,9H,1H3;1-2H3
• InChIKey: SZHBODBAZSMECO-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.03
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2,4-difluoro-6-propan-2-ylphenyl)-8-fluoro-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;ethane;4-(methylamino)benzaldehyde;6-methyl-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazine-4-carbaldehyde (CID 142512227) is N-(2,4-difluoro-6-propan-2-ylphenyl)-8-fluoro-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;ethane;4-(methylamino)benzaldehyde;6-methyl-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazine-4-carbaldehyde.

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

The canonical SMILES for N-(2,4-difluoro-6-propan-2-ylphenyl)-8-fluoro-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;ethane;4-(methylamino)benzaldehyde;6-methyl-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazine-4-carbaldehyde is CC.CC(C)c1cc(F)cc(F)c1NC(=O)c1cc2c(s1)-c1ccc(F)cc1N(C)CC2.CNc1ccc(C=O)cc1.Cc1cc(C=O)c(N2CC3(CCOCC3)C2)nn1.

What is the InChIKey of N-(2,4-difluoro-6-propan-2-ylphenyl)-8-fluoro-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;ethane;4-(methylamino)benzaldehyde;6-methyl-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazine-4-carbaldehyde?

The InChIKey is SZHBODBAZSMECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2OS.C13H17N3O2.C8H9NO.C2H6/c1-12(2)17-9-15(25)10-18(26)21(17)27-23(29)20-8-13-6-7-28(3)19-11-14(24)4-5-16(19)22(13)30-20;1-10-6-11(7-17)12(15-14-10)16-8-13(9-16)2-4-18-5-3-13;1-9-8-4-2-7(6-10)3-5-8;1-2/h4-5,8-12H,6-7H2,1-3H3,(H,27,29);6-7H,2-5,8-9H2,1H3;2-6,9H,1H3;1-2H3.

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

N-(2,4-difluoro-6-propan-2-ylphenyl)-8-fluoro-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;ethane;4-(methylamino)benzaldehyde;6-methyl-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazine-4-carbaldehyde has a molecular weight of 843.03 g/mol, XLogP of 9.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluoro-6-propan-2-ylphenyl)-8-fluoro-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;ethane;4-(methylamino)benzaldehyde;6-methyl-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazine-4-carbaldehyde is sourced from PubChem (CID 142512227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).