(3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C52H52F2N6O4 — CID 158794853

About (3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

(3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 158794853) has the molecular formula C52H52F2N6O4 and a molecular weight of 863.02 g/mol. Its IUPAC name is (3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: (3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 158794853
• Molecular Formula: C52H52F2N6O4
• Molecular Weight: 863.02 g/mol
• Exact Mass: 862.40
• IUPAC Name: (3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COc1cc(/C=C2\CCCN([C@@H]3CCc4c(F)cccc43)C2=O)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN([C@H]3CCc4c(F)cccc43)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/2C26H26FN3O2/c2*1-17-15-29(16-28-17)24-10-8-18(14-25(24)32-2)13-19-5-4-12-30(26(19)31)23-11-9-20-21(23)6-3-7-22(20)27/h2*3,6-8,10,13-16,23H,4-5,9,11-12H2,1-2H3/b2*19-13+/t2*23-/m10/s1
• InChIKey: ISSVFBHDKRJPEE-YYNRHDBXSA-N
• XLogP: 10.04
• TPSA: 94.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.02
LogP ≤ 5	10.04
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 (3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of (3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 158794853) is (3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

What is the SMILES notation for (3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The canonical SMILES for (3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN([C@@H]3CCc4c(F)cccc43)C2=O)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN([C@H]3CCc4c(F)cccc43)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The InChIKey is ISSVFBHDKRJPEE-YYNRHDBXSA-N. The full InChI is InChI=1S/2C26H26FN3O2/c2*1-17-15-29(16-28-17)24-10-8-18(14-25(24)32-2)13-19-5-4-12-30(26(19)31)23-11-9-20-21(23)6-3-7-22(20)27/h2*3,6-8,10,13-16,23H,4-5,9,11-12H2,1-2H3/b2*19-13+/t2*23-/m10/s1.

What are the key properties of (3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

(3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 863.02 g/mol, XLogP of 10.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 158794853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).