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

C24H24FN3O2 — CID 91577055

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

N-[(1S)-1-fluoro-2,3-dihydro-1H-inden-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide (PubChem CID 91577055) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is N-[(1S)-1-fluoro-2,3-dihydro-1H-inden-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S)-1-fluoro-2,3-dihydro-1H-inden-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
• PubChem CID: 91577055
• Molecular Formula: C24H24FN3O2
• Molecular Weight: 405.47 g/mol
• Exact Mass: 405.19
• IUPAC Name: N-[(1S)-1-fluoro-2,3-dihydro-1H-inden-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
• SMILES: COc1cc(C=CC(=O)N(C)C2Cc3ccccc3[C@@H]2F)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H24FN3O2/c1-16-14-28(15-26-16)20-10-8-17(12-22(20)30-3)9-11-23(29)27(2)21-13-18-6-4-5-7-19(18)24(21)25/h4-12,14-15,21,24H,13H2,1-3H3/t21?,24-/m0/s1
• InChIKey: JOFJKMZZDCTQFP-FHZUCYEKSA-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-[(1S)-1-fluoro-2,3-dihydro-1H-inden-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide?

The IUPAC name of N-[(1S)-1-fluoro-2,3-dihydro-1H-inden-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide (CID 91577055) is N-[(1S)-1-fluoro-2,3-dihydro-1H-inden-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide.

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

The canonical SMILES for N-[(1S)-1-fluoro-2,3-dihydro-1H-inden-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide is COc1cc(C=CC(=O)N(C)C2Cc3ccccc3[C@@H]2F)ccc1-n1cnc(C)c1.

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

The InChIKey is JOFJKMZZDCTQFP-FHZUCYEKSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-16-14-28(15-26-16)20-10-8-17(12-22(20)30-3)9-11-23(29)27(2)21-13-18-6-4-5-7-19(18)24(21)25/h4-12,14-15,21,24H,13H2,1-3H3/t21?,24-/m0/s1.

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

N-[(1S)-1-fluoro-2,3-dihydro-1H-inden-2-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-[(1S)-1-fluoro-2,3-dihydro-1H-inden-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 91577055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).