[(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H27FN2O3 — CID 155390493

IUPAC[(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN1C[C@H]2COC[C@H](C1)C2OC(=O)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O3/c1-26-12-18-14-29-15-19(13-26)23(18)30-24(28)27-11-10-16-4-2-3-5-21(16)22(27)17-6-8-20(25)9-7-17/h2-9,18-19,22-23H,10-15H2,1H3/t18-,19-,22?/m0/s1
InChIKeyVPYUCJSBEZWDCV-NVPCEHRXSA-N
MW410.49 g/mol
LogP3.49
Rot. Bonds2

About [(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

[(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155390493) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is [(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155390493
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name[(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN1C[C@H]2COC[C@H](C1)C2OC(=O)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O3/c1-26-12-18-14-29-15-19(13-26)23(18)30-24(28)27-11-10-16-4-2-3-5-21(16)22(27)17-6-8-20(25)9-7-17/h2-9,18-19,22-23H,10-15H2,1H3/t18-,19-,22?/m0/s1
InChIKeyVPYUCJSBEZWDCV-NVPCEHRXSA-N
XLogP3.49
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155390493) is [(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN1C[C@H]2COC[C@H](C1)C2OC(=O)N1CCc2ccccc2C1c1ccc(F)cc1.
What is the InChIKey of [(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VPYUCJSBEZWDCV-NVPCEHRXSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-26-12-18-14-29-15-19(13-26)23(18)30-24(28)27-11-10-16-4-2-3-5-21(16)22(27)17-6-8-20(25)9-7-17/h2-9,18-19,22-23H,10-15H2,1H3/t18-,19-,22?/m0/s1.
What are the key properties of [(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 410.49 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155390493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).