[3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid

C24H26FN3O3 — CID 156506201

IUPAC[3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid
SMILESCN(C(=O)O)C12CC(N(C)C(=O)N3CCc4ccccc4C3c3ccc(F)cc3)(C1)C2
InChIInChI=1S/C24H26FN3O3/c1-26(23-13-24(14-23,15-23)27(2)22(30)31)21(29)28-12-11-16-5-3-4-6-19(16)20(28)17-7-9-18(25)10-8-17/h3-10,20H,11-15H2,1-2H3,(H,30,31)
InChIKeyVJSKATGASWYVRJ-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.11
Rot. Bonds3

About [3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid

[3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid (PubChem CID 156506201) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is [3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid
PubChem CID156506201
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name[3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid
SMILESCN(C(=O)O)C12CC(N(C)C(=O)N3CCc4ccccc4C3c3ccc(F)cc3)(C1)C2
InChIInChI=1S/C24H26FN3O3/c1-26(23-13-24(14-23,15-23)27(2)22(30)31)21(29)28-12-11-16-5-3-4-6-19(16)20(28)17-7-9-18(25)10-8-17/h3-10,20H,11-15H2,1-2H3,(H,30,31)
InChIKeyVJSKATGASWYVRJ-UHFFFAOYSA-N
XLogP4.11
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506344
[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
3-[[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]methyl]azetidine-1-carboxylic acid
CID 155390387
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
[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
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
[3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 156506046
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
(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)-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 [3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid?
The IUPAC name of [3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid (CID 156506201) is [3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid.
What is the SMILES notation for [3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid?
The canonical SMILES for [3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid is CN(C(=O)O)C12CC(N(C)C(=O)N3CCc4ccccc4C3c3ccc(F)cc3)(C1)C2.
What is the InChIKey of [3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid?
The InChIKey is VJSKATGASWYVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-26(23-13-24(14-23,15-23)27(2)22(30)31)21(29)28-12-11-16-5-3-4-6-19(16)20(28)17-7-9-18(25)10-8-17/h3-10,20H,11-15H2,1-2H3,(H,30,31).
What are the key properties of [3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid?
[3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid has a molecular weight of 423.49 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid is sourced from PubChem (CID 156506201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).