(1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C24H28FN3O — CID 138690094

IUPAC(1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCN(C(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1)C1CN2CCC1CC2
InChIInChI=1S/C24H28FN3O/c1-26(22-16-27-13-10-18(22)11-14-27)24(29)28-15-12-17-4-2-3-5-21(17)23(28)19-6-8-20(25)9-7-19/h2-9,18,22-23H,10-16H2,1H3/t22?,23-/m0/s1
InChIKeyVLSUHMQQGIXIJV-WCSIJFPASA-N
MW393.51 g/mol
LogP3.92
Rot. Bonds2

About (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 138690094) has the molecular formula C24H28FN3O and a molecular weight of 393.51 g/mol. Its IUPAC name is (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID138690094
Molecular FormulaC24H28FN3O
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name(1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCN(C(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1)C1CN2CCC1CC2
InChIInChI=1S/C24H28FN3O/c1-26(22-16-27-13-10-18(22)11-14-27)24(29)28-15-12-17-4-2-3-5-21(17)23(28)19-6-8-20(25)9-7-19/h2-9,18,22-23H,10-16H2,1H3/t22?,23-/m0/s1
InChIKeyVLSUHMQQGIXIJV-WCSIJFPASA-N
XLogP3.92
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

7,8-Dimethyl-4-phenyl-2-(piperidin-1-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline
CID 24901538
(4-Benzhydrylpiperazin-1-yl)-piperidin-1-ylmethanone
CID 1334635
(3,4-dihydroisoquinolin-2(1H)-yl)(4-isopropylpiperazin-1-yl)methanone
CID 44418491
N-methyl-N-(2-(piperidin-1-yl)ethyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 44579427
(1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 164616308
2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 164625386
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide
CID 155397621
2-(piperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46885787
2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46885790
(1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline
CID 164612833
7-fluoro-N-methyl-2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxamide
CID 97521738
4-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 134800031

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 138690094) is (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is CN(C(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1)C1CN2CCC1CC2.
What is the InChIKey of (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VLSUHMQQGIXIJV-WCSIJFPASA-N. The full InChI is InChI=1S/C24H28FN3O/c1-26(22-16-27-13-10-18(22)11-14-27)24(29)28-15-12-17-4-2-3-5-21(17)23(28)19-6-8-20(25)9-7-19/h2-9,18,22-23H,10-16H2,1H3/t22?,23-/m0/s1.
What are the key properties of (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 138690094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).