[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate

C19H21NO3 — CID 100900798

IUPAC[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate
SMILESCC1(C)[C@@H]2OCCC[C@@H]2[C@H]1OC(=O)c1nccc2ccccc12
InChIInChI=1S/C19H21NO3/c1-19(2)16-14(8-5-11-22-16)17(19)23-18(21)15-13-7-4-3-6-12(13)9-10-20-15/h3-4,6-7,9-10,14,16-17H,5,8,11H2,1-2H3/t14-,16+,17+/m0/s1
InChIKeyKSPSFWLBFAAXQS-USXIJHARSA-N
MW311.38 g/mol
LogP3.60
Rot. Bonds2

About [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate

[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate (PubChem CID 100900798) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate.

Molecular Properties

Compound Name[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate
PubChem CID100900798
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate
SMILESCC1(C)[C@@H]2OCCC[C@@H]2[C@H]1OC(=O)c1nccc2ccccc12
InChIInChI=1S/C19H21NO3/c1-19(2)16-14(8-5-11-22-16)17(19)23-18(21)15-13-7-4-3-6-12(13)9-10-20-15/h3-4,6-7,9-10,14,16-17H,5,8,11H2,1-2H3/t14-,16+,17+/m0/s1
InChIKeyKSPSFWLBFAAXQS-USXIJHARSA-N
XLogP3.60
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate with MolForge

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Related Compounds

[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate
CID 98892054
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate
CID 100895722
[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate
CID 98878645
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 100893556
[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate
CID 129422108
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate
CID 100909057
(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate
CID 102561659
[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate
CID 98787502
[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate
CID 100907311
N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide
CID 126435802
propan-2-yl isoquinoline-1-carboxylate
CID 57319572
isoquinolin-1-yl-[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 75503683

Frequently Asked Questions

What is the IUPAC name of [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate?
The IUPAC name of [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate (CID 100900798) is [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate.
What is the SMILES notation for [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate?
The canonical SMILES for [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate is CC1(C)[C@@H]2OCCC[C@@H]2[C@H]1OC(=O)c1nccc2ccccc12.
What is the InChIKey of [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate?
The InChIKey is KSPSFWLBFAAXQS-USXIJHARSA-N. The full InChI is InChI=1S/C19H21NO3/c1-19(2)16-14(8-5-11-22-16)17(19)23-18(21)15-13-7-4-3-6-12(13)9-10-20-15/h3-4,6-7,9-10,14,16-17H,5,8,11H2,1-2H3/t14-,16+,17+/m0/s1.
What are the key properties of [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate?
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate is sourced from PubChem (CID 100900798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).