methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate

C25H28FN3O3 — CID 155741802

IUPACmethyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)N[C@@H]1CN3CCC1CC3)CC2
InChIInChI=1S/C25H28FN3O3/c1-32-24(30)19-3-2-16-10-13-29(23(21(16)14-19)18-4-6-20(26)7-5-18)25(31)27-22-15-28-11-8-17(22)9-12-28/h2-7,14,17,22-23H,8-13,15H2,1H3,(H,27,31)/t22-,23+/m1/s1
InChIKeyKXGFOHNFZKTELF-PKTZIBPZSA-N
MW437.52 g/mol
LogP3.36
Rot. Bonds3

About methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate

methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate (PubChem CID 155741802) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
PubChem CID155741802
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Namemethyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)N[C@@H]1CN3CCC1CC3)CC2
InChIInChI=1S/C25H28FN3O3/c1-32-24(30)19-3-2-16-10-13-29(23(21(16)14-19)18-4-6-20(26)7-5-18)25(31)27-22-15-28-11-8-17(22)9-12-28/h2-7,14,17,22-23H,8-13,15H2,1H3,(H,27,31)/t22-,23+/m1/s1
InChIKeyKXGFOHNFZKTELF-PKTZIBPZSA-N
XLogP3.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate with MolForge

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Related Compounds

(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
(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
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155391704
(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138717888
(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138717910
1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397387
[(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
methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 167561302
(1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 167583870
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 91948689
(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

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The IUPAC name of 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) is methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate.
What is the SMILES notation for methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The canonical SMILES for methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate is COC(=O)c1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)N[C@@H]1CN3CCC1CC3)CC2.
What is the InChIKey of methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The InChIKey is KXGFOHNFZKTELF-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-32-24(30)19-3-2-16-10-13-29(23(21(16)14-19)18-4-6-20(26)7-5-18)25(31)27-22-15-28-11-8-17(22)9-12-28/h2-7,14,17,22-23H,8-13,15H2,1H3,(H,27,31)/t22-,23+/m1/s1.
What are the key properties of methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate is sourced from PubChem (CID 155741802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).