(1S)-1-(4-fluorophenyl)-N-[[(3S)-1-hydroxy-3-methylcyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C23H27FN2O2 — CID 167537715

IUPAC(1S)-1-(4-fluorophenyl)-N-[[(3S)-1-hydroxy-3-methylcyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@H]1CCC(O)(CNC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C23H27FN2O2/c1-16-10-12-23(28,14-16)15-25-22(27)26-13-11-17-4-2-3-5-20(17)21(26)18-6-8-19(24)9-7-18/h2-9,16,21,28H,10-15H2,1H3,(H,25,27)/t16-,21-,23?/m0/s1
InChIKeyJVFLUMJFGKZBTN-MDJZCCLVSA-N
MW382.48 g/mol
LogP4.03
Rot. Bonds3

About (1S)-1-(4-fluorophenyl)-N-[[(3S)-1-hydroxy-3-methylcyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-1-(4-fluorophenyl)-N-[[(3S)-1-hydroxy-3-methylcyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 167537715) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-N-[[(3S)-1-hydroxy-3-methylcyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-N-[[(3S)-1-hydroxy-3-methylcyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID167537715
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name(1S)-1-(4-fluorophenyl)-N-[[(3S)-1-hydroxy-3-methylcyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@H]1CCC(O)(CNC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C23H27FN2O2/c1-16-10-12-23(28,14-16)15-25-22(27)26-13-11-17-4-2-3-5-20(17)21(26)18-6-8-19(24)9-7-18/h2-9,16,21,28H,10-15H2,1H3,(H,25,27)/t16-,21-,23?/m0/s1
InChIKeyJVFLUMJFGKZBTN-MDJZCCLVSA-N
XLogP4.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(4-fluorophenyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397523
(1S)-N-[(1-cyano-4-fluoro-3-hydroxyborolan-3-yl)methyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 156731813
(1R)-N-(3-fluorophenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767632
(1R)-1-(4-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767509
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
[3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506287
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
(1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen
CID 156795998
(1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 156525519
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 155397656

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-N-[[(3S)-1-hydroxy-3-methylcyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-1-(4-fluorophenyl)-N-[[(3S)-1-hydroxy-3-methylcyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 167537715) is (1S)-1-(4-fluorophenyl)-N-[[(3S)-1-hydroxy-3-methylcyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-N-[[(3S)-1-hydroxy-3-methylcyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-N-[[(3S)-1-hydroxy-3-methylcyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is C[C@H]1CCC(O)(CNC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-N-[[(3S)-1-hydroxy-3-methylcyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is JVFLUMJFGKZBTN-MDJZCCLVSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-16-10-12-23(28,14-16)15-25-22(27)26-13-11-17-4-2-3-5-20(17)21(26)18-6-8-19(24)9-7-18/h2-9,16,21,28H,10-15H2,1H3,(H,25,27)/t16-,21-,23?/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-N-[[(3S)-1-hydroxy-3-methylcyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-1-(4-fluorophenyl)-N-[[(3S)-1-hydroxy-3-methylcyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 382.48 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-N-[[(3S)-1-hydroxy-3-methylcyclopentyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 167537715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).