[3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid

C24H25FN2O3 — CID 156506252

IUPAC[3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid
SMILESCN(C(=O)O)C12CC(CC(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)(C1)C2
InChIInChI=1S/C24H25FN2O3/c1-26(22(29)30)24-13-23(14-24,15-24)12-20(28)27-11-10-16-4-2-3-5-19(16)21(27)17-6-8-18(25)9-7-17/h2-9,21H,10-15H2,1H3,(H,29,30)/t21-,23?,24?/m0/s1
InChIKeyRDJLYEZKLSWJFN-KHRZNOOSSA-N
MW408.47 g/mol
LogP4.22
Rot. Bonds4

About [3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid

[3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid (PubChem CID 156506252) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is [3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid
PubChem CID156506252
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name[3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid
SMILESCN(C(=O)O)C12CC(CC(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)(C1)C2
InChIInChI=1S/C24H25FN2O3/c1-26(22(29)30)24-13-23(14-24,15-24)12-20(28)27-11-10-16-4-2-3-5-19(16)21(27)17-6-8-18(25)9-7-17/h2-9,21H,10-15H2,1H3,(H,29,30)/t21-,23?,24?/m0/s1
InChIKeyRDJLYEZKLSWJFN-KHRZNOOSSA-N
XLogP4.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid with MolForge

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Related Compounds

[3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid
CID 156506201
[3-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506798
[3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506344
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 167547901
3-[[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]methyl]azetidine-1-carboxylic acid
CID 155390387
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
[3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 156506046
2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 156525395
[3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506287

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid?
The IUPAC name of [3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid (CID 156506252) is [3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid.
What is the SMILES notation for [3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid?
The canonical SMILES for [3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid is CN(C(=O)O)C12CC(CC(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)(C1)C2.
What is the InChIKey of [3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid?
The InChIKey is RDJLYEZKLSWJFN-KHRZNOOSSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-26(22(29)30)24-13-23(14-24,15-24)12-20(28)27-11-10-16-4-2-3-5-19(16)21(27)17-6-8-18(25)9-7-17/h2-9,21H,10-15H2,1H3,(H,29,30)/t21-,23?,24?/m0/s1.
What are the key properties of [3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid?
[3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid has a molecular weight of 408.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid is sourced from PubChem (CID 156506252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).