1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H32FN3O3 — CID 155397387

IUPAC1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCNC(=O)c1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)OCC1CCN3CCC1CC3)CC2
InChIInChI=1S/C27H32FN3O3/c1-29-26(32)21-3-2-19-11-15-31(25(24(19)16-21)20-4-6-23(28)7-5-20)27(33)34-17-22-10-14-30-12-8-18(22)9-13-30/h2-7,16,18,22,25H,8-15,17H2,1H3,(H,29,32)/t22?,25-/m0/s1
InChIKeyVYPBJUANTCSIFT-TUXUZCGSSA-N
MW465.57 g/mol
LogP4.00
Rot. Bonds4

About 1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155397387) has the molecular formula C27H32FN3O3 and a molecular weight of 465.57 g/mol. Its IUPAC name is 1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155397387
Molecular FormulaC27H32FN3O3
Molecular Weight465.57 g/mol
Exact Mass465.24
IUPAC Name1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCNC(=O)c1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)OCC1CCN3CCC1CC3)CC2
InChIInChI=1S/C27H32FN3O3/c1-29-26(32)21-3-2-19-11-15-31(25(24(19)16-21)20-4-6-23(28)7-5-20)27(33)34-17-22-10-14-30-12-8-18(22)9-13-30/h2-7,16,18,22,25H,8-15,17H2,1H3,(H,29,32)/t22?,25-/m0/s1
InChIKeyVYPBJUANTCSIFT-TUXUZCGSSA-N
XLogP4.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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
(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-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 167583870
[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525171
2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397583
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
(1-methylpiperidin-4-yl)methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397402
[(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
piperidin-4-ylmethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397415
piperidin-3-ylmethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397420
[(1R,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525166

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155397387) is 1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CNC(=O)c1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)OCC1CCN3CCC1CC3)CC2.
What is the InChIKey of 1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VYPBJUANTCSIFT-TUXUZCGSSA-N. The full InChI is InChI=1S/C27H32FN3O3/c1-29-26(32)21-3-2-19-11-15-31(25(24(19)16-21)20-4-6-23(28)7-5-20)27(33)34-17-22-10-14-30-12-8-18(22)9-13-30/h2-7,16,18,22,25H,8-15,17H2,1H3,(H,29,32)/t22?,25-/m0/s1.
What are the key properties of 1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 465.57 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155397387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).