(E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one

C52H52F2N6O4 — CID 160919993

About (E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one

(E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 160919993) has the molecular formula C52H52F2N6O4 and a molecular weight of 863.02 g/mol. Its IUPAC name is (E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 160919993
• Molecular Formula: C52H52F2N6O4
• Molecular Weight: 863.02 g/mol
• Exact Mass: 862.40
• IUPAC Name: (E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
• SMILES: COc1cc(/C=C/C(=O)N2CC=C(c3ccc(F)cc3)CCC2)ccc1-n1cnc(C)c1.COc1cc(/C=C/C(=O)N2CCC=C(c3ccc(F)cc3)CC2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/2C26H26FN3O2/c2*1-19-17-30(18-28-19)24-11-5-20(16-25(24)32-2)6-12-26(31)29-14-3-4-21(13-15-29)22-7-9-23(27)10-8-22/h5-13,16-18H,3-4,14-15H2,1-2H3;4-12,16-18H,3,13-15H2,1-2H3/b2*12-6+
• InChIKey: SRXBSRFZRHUHSG-WGVBOGOYSA-N
• XLogP: 10.10
• TPSA: 94.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.02
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one (CID 160919993) is (E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CC=C(c3ccc(F)cc3)CCC2)ccc1-n1cnc(C)c1.COc1cc(/C=C/C(=O)N2CCC=C(c3ccc(F)cc3)CC2)ccc1-n1cnc(C)c1.

What is the InChIKey of (E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

The InChIKey is SRXBSRFZRHUHSG-WGVBOGOYSA-N. The full InChI is InChI=1S/2C26H26FN3O2/c2*1-19-17-30(18-28-19)24-11-5-20(16-25(24)32-2)6-12-26(31)29-14-3-4-21(13-15-29)22-7-9-23(27)10-8-22/h5-13,16-18H,3-4,14-15H2,1-2H3;4-12,16-18H,3,13-15H2,1-2H3/b2*12-6+.

What are the key properties of (E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

(E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 863.02 g/mol, XLogP of 10.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(4-fluorophenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-(4-fluorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 160919993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).