N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide

C24H24FN3O2 — CID 91225694

About N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide

N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide (PubChem CID 91225694) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
• PubChem CID: 91225694
• Molecular Formula: C24H24FN3O2
• Molecular Weight: 405.47 g/mol
• Exact Mass: 405.19
• IUPAC Name: N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
• SMILES: COc1cc(C=CC(=O)N(C)C2c3ccccc3C[C@@H]2F)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H24FN3O2/c1-16-14-28(15-26-16)21-10-8-17(12-22(21)30-3)9-11-23(29)27(2)24-19-7-5-4-6-18(19)13-20(24)25/h4-12,14-15,20,24H,13H2,1-3H3/t20-,24?/m0/s1
• InChIKey: VSFKMMLOEKISDA-QHELBMECSA-N
• XLogP: 4.30
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.47
LogP ≤ 5	4.30
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 N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide?

The IUPAC name of N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide (CID 91225694) is N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide?

The canonical SMILES for N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide is COc1cc(C=CC(=O)N(C)C2c3ccccc3C[C@@H]2F)ccc1-n1cnc(C)c1.

What is the InChIKey of N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide?

The InChIKey is VSFKMMLOEKISDA-QHELBMECSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-16-14-28(15-26-16)21-10-8-17(12-22(21)30-3)9-11-23(29)27(2)24-19-7-5-4-6-18(19)13-20(24)25/h4-12,14-15,20,24H,13H2,1-3H3/t20-,24?/m0/s1.

What are the key properties of N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide?

N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide has a molecular weight of 405.47 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 91225694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).