1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one

C33H33FN4O2 — CID 90788319

About 1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one

1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one (PubChem CID 90788319) has the molecular formula C33H33FN4O2 and a molecular weight of 536.65 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one
• PubChem CID: 90788319
• Molecular Formula: C33H33FN4O2
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.26
• IUPAC Name: 1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one
• SMILES: COc1cc(C=C2CCCN3C2CC(=O)CC(c2ccccc2)N3c2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C33H33FN4O2/c1-23-21-36(22-35-23)30-15-10-24(18-33(30)40-2)17-26-9-6-16-37-31(26)19-29(39)20-32(25-7-4-3-5-8-25)38(37)28-13-11-27(34)12-14-28/h3-5,7-8,10-15,17-18,21-22,31-32H,6,9,16,19-20H2,1-2H3
• InChIKey: BIXTUBXYBKSUBC-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 50.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one?

The IUPAC name of 1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one (CID 90788319) is 1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one.

What is the SMILES notation for 1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one?

The canonical SMILES for 1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one is COc1cc(C=C2CCCN3C2CC(=O)CC(c2ccccc2)N3c2ccc(F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of 1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one?

The InChIKey is BIXTUBXYBKSUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O2/c1-23-21-36(22-35-23)30-15-10-24(18-33(30)40-2)17-26-9-6-16-37-31(26)19-29(39)20-32(25-7-4-3-5-8-25)38(37)28-13-11-27(34)12-14-28/h3-5,7-8,10-15,17-18,21-22,31-32H,6,9,16,19-20H2,1-2H3.

What are the key properties of 1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one?

1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one has a molecular weight of 536.65 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one is sourced from PubChem (CID 90788319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).