[(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C21H22F2N2O2 — CID 170451542

IUPAC[(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C([C@@H]1OCCNC[C@H]1F)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H22F2N2O2/c22-16-7-5-15(6-8-16)19-17-4-2-1-3-14(17)9-11-25(19)21(26)20-18(23)13-24-10-12-27-20/h1-8,18-20,24H,9-13H2/t18-,19+,20-/m1/s1
InChIKeyRYVWJIFDRLTIJM-HSALFYBXSA-N
MW372.42 g/mol
LogP2.63
Rot. Bonds2

About [(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 170451542) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is [(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID170451542
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C([C@@H]1OCCNC[C@H]1F)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H22F2N2O2/c22-16-7-5-15(6-8-16)19-17-4-2-1-3-14(17)9-11-25(19)21(26)20-18(23)13-24-10-12-27-20/h1-8,18-20,24H,9-13H2/t18-,19+,20-/m1/s1
InChIKeyRYVWJIFDRLTIJM-HSALFYBXSA-N
XLogP2.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1,4-oxazepan-2-yl]methanone
CID 167111408
1,3-dioxan-2-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111442
(1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155391221
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
[(2R,4R,5R)-5-fluoro-4-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221338
[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401898
(7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 163402287
1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone
CID 167581445
(1S)-1-(4-fluorophenyl)-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397299
[(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397374
[(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170537005
[(4aS,7R,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163402151

Frequently Asked Questions

What is the IUPAC name of [(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 170451542) is [(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C([C@@H]1OCCNC[C@H]1F)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is RYVWJIFDRLTIJM-HSALFYBXSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c22-16-7-5-15(6-8-16)19-17-4-2-1-3-14(17)9-11-25(19)21(26)20-18(23)13-24-10-12-27-20/h1-8,18-20,24H,9-13H2/t18-,19+,20-/m1/s1.
What are the key properties of [(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 372.42 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 170451542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).