8-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide;4-methylbenzaldehyde;1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]ethanone

C44H44F5N5O4 — CID 142512195

About 8-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide;4-methylbenzaldehyde;1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]ethanone

8-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide;4-methylbenzaldehyde;1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]ethanone (PubChem CID 142512195) has the molecular formula C44H44F5N5O4 and a molecular weight of 801.86 g/mol. Its IUPAC name is 8-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide;4-methylbenzaldehyde;1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 8-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide;4-methylbenzaldehyde;1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]ethanone
• PubChem CID: 142512195
• Molecular Formula: C44H44F5N5O4
• Molecular Weight: 801.86 g/mol
• Exact Mass: 801.33
• IUPAC Name: 8-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide;4-methylbenzaldehyde;1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]ethanone
• SMILES: CC(=O)c1cc(C)cnc1N1CC2(CCOCC2)C1.CN1CCc2cc(C(=O)Nc3c(F)cccc3C(F)(F)F)[nH]c2-c2ccc(F)cc21.Cc1ccc(C=O)cc1
• InChI: InChI=1S/C21H16F5N3O.C15H20N2O2.C8H8O/c1-29-8-7-11-9-16(27-18(11)13-6-5-12(22)10-17(13)29)20(30)28-19-14(21(24,25)26)3-2-4-15(19)23;1-11-7-13(12(2)18)14(16-8-11)17-9-15(10-17)3-5-19-6-4-15;1-7-2-4-8(6-9)5-3-7/h2-6,9-10,27H,7-8H2,1H3,(H,28,30);7-8H,3-6,9-10H2,1-2H3;2-6H,1H3
• InChIKey: UOXMXGQJHXDLIJ-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.86
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide;4-methylbenzaldehyde;1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]ethanone?

The IUPAC name of 8-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide;4-methylbenzaldehyde;1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]ethanone (CID 142512195) is 8-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide;4-methylbenzaldehyde;1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]ethanone.

What is the SMILES notation for 8-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide;4-methylbenzaldehyde;1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]ethanone?

The canonical SMILES for 8-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide;4-methylbenzaldehyde;1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]ethanone is CC(=O)c1cc(C)cnc1N1CC2(CCOCC2)C1.CN1CCc2cc(C(=O)Nc3c(F)cccc3C(F)(F)F)[nH]c2-c2ccc(F)cc21.Cc1ccc(C=O)cc1.

What is the InChIKey of 8-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide;4-methylbenzaldehyde;1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]ethanone?

The InChIKey is UOXMXGQJHXDLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O.C15H20N2O2.C8H8O/c1-29-8-7-11-9-16(27-18(11)13-6-5-12(22)10-17(13)29)20(30)28-19-14(21(24,25)26)3-2-4-15(19)23;1-11-7-13(12(2)18)14(16-8-11)17-9-15(10-17)3-5-19-6-4-15;1-7-2-4-8(6-9)5-3-7/h2-6,9-10,27H,7-8H2,1H3,(H,28,30);7-8H,3-6,9-10H2,1-2H3;2-6H,1H3.

What are the key properties of 8-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide;4-methylbenzaldehyde;1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]ethanone?

8-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide;4-methylbenzaldehyde;1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]ethanone has a molecular weight of 801.86 g/mol, XLogP of 9.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-N-[2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide;4-methylbenzaldehyde;1-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 142512195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).