(3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one

C27H27F2N3O2 — CID 67461469

About (3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one

(3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one (PubChem CID 67461469) has the molecular formula C27H27F2N3O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is (3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one.

Molecular Properties

• Compound Name: (3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
• PubChem CID: 67461469
• Molecular Formula: C27H27F2N3O2
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.21
• IUPAC Name: (3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
• SMILES: COc1cc(C=C2CCC[C@H]3CC[C@@H](c4ccc(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H27F2N3O2/c1-17-15-31(16-30-17)25-10-6-18(13-26(25)34-2)12-20-4-3-5-21-8-11-24(32(21)27(20)33)19-7-9-22(28)23(29)14-19/h6-7,9-10,12-16,21,24H,3-5,8,11H2,1-2H3/t21-,24-/m0/s1
• InChIKey: LTMRPTNKJRMSOZ-URXFXBBRSA-N
• XLogP: 5.77
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?

The IUPAC name of (3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one (CID 67461469) is (3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one.

What is the SMILES notation for (3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?

The canonical SMILES for (3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one is COc1cc(C=C2CCC[C@H]3CC[C@@H](c4ccc(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?

The InChIKey is LTMRPTNKJRMSOZ-URXFXBBRSA-N. The full InChI is InChI=1S/C27H27F2N3O2/c1-17-15-31(16-30-17)25-10-6-18(13-26(25)34-2)12-20-4-3-5-21-8-11-24(32(21)27(20)33)19-7-9-22(28)23(29)14-19/h6-7,9-10,12-16,21,24H,3-5,8,11H2,1-2H3/t21-,24-/m0/s1.

What are the key properties of (3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?

(3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one has a molecular weight of 463.53 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one is sourced from PubChem (CID 67461469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).