(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C30H31FN2O3 — CID 175722915

IUPAC(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CC2COCC(C1)N2Cc1ccccc1)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C30H31FN2O3/c31-24-12-10-23(11-13-24)29-28-9-5-4-8-22(28)14-15-32(29)30(34)36-27-16-25-19-35-20-26(17-27)33(25)18-21-6-2-1-3-7-21/h1-13,25-27,29H,14-20H2
InChIKeyVLOUHQASZKSPLY-UHFFFAOYSA-N
MW486.59 g/mol
LogP5.34
Rot. Bonds4

About (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 175722915) has the molecular formula C30H31FN2O3 and a molecular weight of 486.59 g/mol. Its IUPAC name is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID175722915
Molecular FormulaC30H31FN2O3
Molecular Weight486.59 g/mol
Exact Mass486.23
IUPAC Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CC2COCC(C1)N2Cc1ccccc1)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C30H31FN2O3/c31-24-12-10-23(11-13-24)29-28-9-5-4-8-22(28)14-15-32(29)30(34)36-27-16-25-19-35-20-26(17-27)33(25)18-21-6-2-1-3-7-21/h1-13,25-27,29H,14-20H2
InChIKeyVLOUHQASZKSPLY-UHFFFAOYSA-N
XLogP5.34
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525529
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
[(3S)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397491
(2,2,2-trifluoroacetyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390478
[(1S,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525387
[(1R,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525166
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
[(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397374
[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525171
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-5-phenylmethoxyoxan-2-yl]methanone
CID 163402125
[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate
CID 175199479
[(3R)-4,4-difluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397604

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 175722915) is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OC1CC2COCC(C1)N2Cc1ccccc1)N1CCc2ccccc2C1c1ccc(F)cc1.
What is the InChIKey of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VLOUHQASZKSPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O3/c31-24-12-10-23(11-13-24)29-28-9-5-4-8-22(28)14-15-32(29)30(34)36-27-16-25-19-35-20-26(17-27)33(25)18-21-6-2-1-3-7-21/h1-13,25-27,29H,14-20H2.
What are the key properties of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 175722915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).