N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C24H28FN3O3S — CID 155391704

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(C(=O)NC1CN3CCC1CC3)C2c1ccc(F)cc1
InChIInChI=1S/C24H28FN3O3S/c1-32(30,31)20-6-7-21-18(14-20)10-13-28(23(21)17-2-4-19(25)5-3-17)24(29)26-22-15-27-11-8-16(22)9-12-27/h2-7,14,16,22-23H,8-13,15H2,1H3,(H,26,29)
InChIKeyKPZZYBYGORPEEG-UHFFFAOYSA-N
MW457.57 g/mol
LogP2.98
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 155391704) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID155391704
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(C(=O)NC1CN3CCC1CC3)C2c1ccc(F)cc1
InChIInChI=1S/C24H28FN3O3S/c1-32(30,31)20-6-7-21-18(14-20)10-13-28(23(21)17-2-4-19(25)5-3-17)24(29)26-22-15-27-11-8-16(22)9-12-27/h2-7,14,16,22-23H,8-13,15H2,1H3,(H,26,29)
InChIKeyKPZZYBYGORPEEG-UHFFFAOYSA-N
XLogP2.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138717910
(1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide
CID 155397502
(1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 155390448
methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 155741802
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-(4-fluorophenyl)-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-(4-fluorophenyl)-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167686591
(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138717888
(1S)-1-(4-fluorophenyl)-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397299
(1S)-1-(4-fluorophenyl)-N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;(1S)-1-(4-fluorophenyl)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;(1S)-1-(4-fluorophenyl)-N-[(8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;(1S)-1-(4-fluorophenyl)-N-[(8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167692566
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 91948689
(1R)-N-(3-fluorophenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767632
(1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397450
(1R)-1-(4-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767509

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 155391704) is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is CS(=O)(=O)c1ccc2c(c1)CCN(C(=O)NC1CN3CCC1CC3)C2c1ccc(F)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KPZZYBYGORPEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-32(30,31)20-6-7-21-18(14-20)10-13-28(23(21)17-2-4-19(25)5-3-17)24(29)26-22-15-27-11-8-16(22)9-12-27/h2-7,14,16,22-23H,8-13,15H2,1H3,(H,26,29).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 457.57 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 155391704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).