[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone

C24H29FN2O3 — CID 163401945

IUPAC[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone
SMILESCOCCN[C@H]1CC[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC1
InChIInChI=1S/C24H29FN2O3/c1-29-15-13-26-20-10-11-22(30-16-20)24(28)27-14-12-17-4-2-3-5-21(17)23(27)18-6-8-19(25)9-7-18/h2-9,20,22-23,26H,10-16H2,1H3/t20-,22-,23-/m0/s1
InChIKeyHIWKJVYWGJHMCF-PMVMPFDFSA-N
MW412.51 g/mol
LogP3.08
Rot. Bonds6

About [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone (PubChem CID 163401945) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone
PubChem CID163401945
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone
SMILESCOCCN[C@H]1CC[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC1
InChIInChI=1S/C24H29FN2O3/c1-29-15-13-26-20-10-11-22(30-16-20)24(28)27-14-12-17-4-2-3-5-21(17)23(27)18-6-8-19(25)9-7-18/h2-9,20,22-23,26H,10-16H2,1H3/t20-,22-,23-/m0/s1
InChIKeyHIWKJVYWGJHMCF-PMVMPFDFSA-N
XLogP3.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-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,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone
CID 167111374
[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;formic acid
CID 174158029
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone
CID 167111257
[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamic acid
CID 170451480
butyl N-[6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
CID 175749300
tert-butyl N-[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
CID 163401762
acetylene;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-5-(propan-2-ylamino)oxan-2-yl]methanone
CID 163401998
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone
CID 170536969
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-5-methylsulfanyloxan-2-yl]methanone
CID 163402439
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170536904
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170537108
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-5-phenylmethoxyoxan-2-yl]methanone
CID 163402125

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone (CID 163401945) is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone is COCCN[C@H]1CC[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone?
The InChIKey is HIWKJVYWGJHMCF-PMVMPFDFSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-29-15-13-26-20-10-11-22(30-16-20)24(28)27-14-12-17-4-2-3-5-21(17)23(27)18-6-8-19(25)9-7-18/h2-9,20,22-23,26H,10-16H2,1H3/t20-,22-,23-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone?
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone has a molecular weight of 412.51 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone is sourced from PubChem (CID 163401945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).