1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one

C₂₂H₂₆FNO₂ — CID 171054000

About 1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one

1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one (PubChem CID 171054000) has the molecular formula C₂₂H₂₆FNO₂ and a molecular weight of 355.45 g/mol. Its IUPAC name is 1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
• PubChem CID: 171054000
• Molecular Formula: C₂₂H₂₆FNO₂
• Molecular Weight: 355.45 g/mol
• Exact Mass: 355.19
• IUPAC Name: 1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
• SMILES: C#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1C12CC(F)(C1)C2
• InChI: InChI=1S/C22H26FNO2/c1-4-6-7-16-10-15-11-17(26-3)8-9-18(15)20(24(16)19(25)5-2)21-12-22(23,13-21)14-21/h2,8-9,11,16,20H,4,6-7,10,12-14H2,1,3H3/t16-,20+,21?,22?/m0/s1
• InChIKey: HMBFCMGDTRDCMZ-WGRREQRZSA-N
• XLogP: 4.21
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.45
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one?

The IUPAC name of 1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one (CID 171054000) is 1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one.

What is the SMILES notation for 1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one?

The canonical SMILES for 1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one is C#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1C12CC(F)(C1)C2.

What is the InChIKey of 1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one?

The InChIKey is HMBFCMGDTRDCMZ-WGRREQRZSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-4-6-7-16-10-15-11-17(26-3)8-9-18(15)20(24(16)19(25)5-2)21-12-22(23,13-21)14-21/h2,8-9,11,16,20H,4,6-7,10,12-14H2,1,3H3/t16-,20+,21?,22?/m0/s1.

What are the key properties of 1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one?

1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one has a molecular weight of 355.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 171054000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171054000 — identifiers, structure, computed properties (public domain)

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