1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone

C18H15ClN2O2 — CID 11587908

IUPAC1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
SMILESCC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C18H15ClN2O2/c1-11(22)18-17(12-5-3-2-4-6-12)15-10-23-16-8-7-13(19)9-14(16)21(15)20-18/h2-9,15,17H,10H2,1H3/t15-,17+/m0/s1
InChIKeyRGLIXQMGHYTJDB-DOTOQJQBSA-N
MW326.78 g/mol
LogP3.65
Rot. Bonds2

About 1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone

1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone (PubChem CID 11587908) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
PubChem CID11587908
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
SMILESCC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C18H15ClN2O2/c1-11(22)18-17(12-5-3-2-4-6-12)15-10-23-16-8-7-13(19)9-14(16)21(15)20-18/h2-9,15,17H,10H2,1H3/t15-,17+/m0/s1
InChIKeyRGLIXQMGHYTJDB-DOTOQJQBSA-N
XLogP3.65
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one
CID 143191360
8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide
CID 73045539
(3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide
CID 87463285
3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid
CID 84635818
1-[2-[2-(methylamino)phenyl]-3,4-diphenyl-3,4-dihydropyrazol-5-yl]ethanone
CID 141289036
N-benzyl-2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034093
1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone
CID 95055929
(3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 1036819
(3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657035
3-amino-7-chloro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 21091531
(3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 27802262
(3aR,6aR)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124530375

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone?
The IUPAC name of 1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone (CID 11587908) is 1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone is CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone?
The InChIKey is RGLIXQMGHYTJDB-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-11(22)18-17(12-5-3-2-4-6-12)15-10-23-16-8-7-13(19)9-14(16)21(15)20-18/h2-9,15,17H,10H2,1H3/t15-,17+/m0/s1.
What are the key properties of 1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone?
1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone has a molecular weight of 326.78 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR)-8-chloro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone is sourced from PubChem (CID 11587908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).