1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one

C17H22ClNO2 — CID 140922733

IUPAC1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CC1COC2c3cc(Cl)ccc3CCN12
InChIInChI=1S/C17H22ClNO2/c1-17(2,3)15(20)9-13-10-21-16-14-8-12(18)5-4-11(14)6-7-19(13)16/h4-5,8,13,16H,6-7,9-10H2,1-3H3
InChIKeyHDTGIYRJIITHJG-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.60
Rot. Bonds2

About 1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one

1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one (PubChem CID 140922733) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one
PubChem CID140922733
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CC1COC2c3cc(Cl)ccc3CCN12
InChIInChI=1S/C17H22ClNO2/c1-17(2,3)15(20)9-13-10-21-16-14-8-12(18)5-4-11(14)6-7-19(13)16/h4-5,8,13,16H,6-7,9-10H2,1-3H3
InChIKeyHDTGIYRJIITHJG-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one
CID 140922731
2-[(3R,10bS)-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-chlorophenyl)ethanone
CID 140922704
1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 22292812
benzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate
CID 161121270
2-(6-chloro-2,3-dihydro-1H-inden-1-yl)-1-piperidin-1-ylethanone
CID 24881854
2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396503
(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 136550889
7-chloro-1-ethyl-3,4-dihydro-1H-isochromene
CID 139354460
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
7-chloro-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057000
1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 13151184
1-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 134210904

Frequently Asked Questions

What is the IUPAC name of 1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one (CID 140922733) is 1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CC1COC2c3cc(Cl)ccc3CCN12.
What is the InChIKey of 1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one?
The InChIKey is HDTGIYRJIITHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-17(2,3)15(20)9-13-10-21-16-14-8-12(18)5-4-11(14)6-7-19(13)16/h4-5,8,13,16H,6-7,9-10H2,1-3H3.
What are the key properties of 1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one?
1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one has a molecular weight of 307.82 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-chloro-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 140922733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).