[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone

C₂₂H₂₅FN₂O₂ — CID 170537108

About [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone (PubChem CID 170537108) has the molecular formula C₂₂H₂₅FN₂O₂ and a molecular weight of 368.45 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
• PubChem CID: 170537108
• Molecular Formula: C₂₂H₂₅FN₂O₂
• Molecular Weight: 368.45 g/mol
• Exact Mass: 368.19
• IUPAC Name: [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
• SMILES: C[C@@H]1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CCN1
• InChI: InChI=1S/C22H25FN2O2/c1-15-14-27-20(10-12-24-15)22(26)25-13-11-16-4-2-3-5-19(16)21(25)17-6-8-18(23)9-7-17/h2-9,15,20-21,24H,10-14H2,1H3/t15-,20-,21+/m1/s1
• InChIKey: JLASJMUZNOWTAR-LPTQZCDUSA-N
• XLogP: 3.07
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.45
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone?

The IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone (CID 170537108) is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone.

What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone?

The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone is C[C@@H]1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CCN1.

What is the InChIKey of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone?

The InChIKey is JLASJMUZNOWTAR-LPTQZCDUSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-15-14-27-20(10-12-24-15)22(26)25-13-11-16-4-2-3-5-19(16)21(25)17-6-8-18(23)9-7-17/h2-9,15,20-21,24H,10-14H2,1H3/t15-,20-,21+/m1/s1.

What are the key properties of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone?

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone has a molecular weight of 368.45 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone is sourced from PubChem (CID 170537108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170537108 — identifiers, structure, computed properties (public domain)

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