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

C23H26FN3O — CID 164616308

IUPAC(1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H26FN3O/c24-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-27(22)23(28)25-21-15-26-12-9-17(21)10-13-26/h1-8,17,21-22H,9-15H2,(H,25,28)/t21?,22-/m0/s1
InChIKeyUHDJGYDZHYVTRF-KEKNWZKVSA-N
MW379.48 g/mol
LogP3.58
Rot. Bonds2

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

(1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 164616308) has the molecular formula C23H26FN3O and a molecular weight of 379.48 g/mol. Its IUPAC name is (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID164616308
Molecular FormulaC23H26FN3O
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name(1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H26FN3O/c24-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-27(22)23(28)25-21-15-26-12-9-17(21)10-13-26/h1-8,17,21-22H,9-15H2,(H,25,28)/t21?,22-/m0/s1
InChIKeyUHDJGYDZHYVTRF-KEKNWZKVSA-N
XLogP3.58
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Vestipitant
CID 9832383
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44140365
[6-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
CID 46224928
[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
CID 46224962
N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3255338
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 9826304
[2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
CID 20599018
(1R)-1-[4-(trifluoromethyl)phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42634918
(2R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44138555
(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44138558
(R)-1-(4-(trifluoromethyl)phenyl)-N-((S)-1,1,1-trifluoropropan-2-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 59536364
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-piperazin-1-ylpiperidine-1-carboxamide
CID 86590817

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 164616308) is (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-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)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(NC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is UHDJGYDZHYVTRF-KEKNWZKVSA-N. The full InChI is InChI=1S/C23H26FN3O/c24-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-27(22)23(28)25-21-15-26-12-9-17(21)10-13-26/h1-8,17,21-22H,9-15H2,(H,25,28)/t21?,22-/m0/s1.
What are the key properties of (1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 379.48 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 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)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 164616308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).