[(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)oxan-2-yl]methanone

C23H26F2N2O3 — CID 170536877

IUPAC[(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)oxan-2-yl]methanone
SMILESCN[C@H]1C[C@H](C(=O)N2CCc3cccc(F)c3[C@@H]2c2ccc(F)cc2)OC[C@@H]1OC
InChIInChI=1S/C23H26F2N2O3/c1-26-18-12-19(30-13-20(18)29-2)23(28)27-11-10-14-4-3-5-17(25)21(14)22(27)15-6-8-16(24)9-7-15/h3-9,18-20,22,26H,10-13H2,1-2H3/t18-,19+,20-,22-/m0/s1
InChIKeyMQJUJNQFJBQLLZ-IIZPIQPGSA-N
MW416.47 g/mol
LogP2.83
Rot. Bonds4

About [(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)oxan-2-yl]methanone

[(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)oxan-2-yl]methanone (PubChem CID 170536877) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is [(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)oxan-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)oxan-2-yl]methanone
PubChem CID170536877
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name[(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)oxan-2-yl]methanone
SMILESCN[C@H]1C[C@H](C(=O)N2CCc3cccc(F)c3[C@@H]2c2ccc(F)cc2)OC[C@@H]1OC
InChIInChI=1S/C23H26F2N2O3/c1-26-18-12-19(30-13-20(18)29-2)23(28)27-11-10-14-4-3-5-17(25)21(14)22(27)15-6-8-16(24)9-7-15/h3-9,18-20,22,26H,10-13H2,1-2H3/t18-,19+,20-,22-/m0/s1
InChIKeyMQJUJNQFJBQLLZ-IIZPIQPGSA-N
XLogP2.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)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,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid
CID 170451541
[(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid
CID 170451471
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone
CID 167111257
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenoxyoxan-2-yl]methanone
CID 169221370
[(2R,4S,5S)-4-azido-5-(methylamino)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221326
[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-prop-2-ynoxyoxan-4-yl]carbamic acid
CID 170451561
N-[(3R,4S,6R)-4-amino-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide
CID 163402106
[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid
CID 174158020
[(2R,4R,5S)-4-amino-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401966
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-prop-2-ynoxyoxan-4-yl]carbamate
CID 163402416
[(2R,4S,5R)-4-amino-5-cyclobutyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170451516

Frequently Asked Questions

What is the IUPAC name of [(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)oxan-2-yl]methanone?
The IUPAC name of [(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)oxan-2-yl]methanone (CID 170536877) is [(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)oxan-2-yl]methanone.
What is the SMILES notation for [(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)oxan-2-yl]methanone?
The canonical SMILES for [(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)oxan-2-yl]methanone is CN[C@H]1C[C@H](C(=O)N2CCc3cccc(F)c3[C@@H]2c2ccc(F)cc2)OC[C@@H]1OC.
What is the InChIKey of [(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)oxan-2-yl]methanone?
The InChIKey is MQJUJNQFJBQLLZ-IIZPIQPGSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c1-26-18-12-19(30-13-20(18)29-2)23(28)27-11-10-14-4-3-5-17(25)21(14)22(27)15-6-8-16(24)9-7-15/h3-9,18-20,22,26H,10-13H2,1-2H3/t18-,19+,20-,22-/m0/s1.
What are the key properties of [(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)oxan-2-yl]methanone?
[(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)oxan-2-yl]methanone has a molecular weight of 416.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-8-fluoro-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(methylamino)oxan-2-yl]methanone is sourced from PubChem (CID 170536877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).