1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one

C19H17FN2O2 — CID 143191360

IUPAC1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one
SMILESCCC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2C1c1ccccc1
InChIInChI=1S/C19H17FN2O2/c1-2-16(23)19-18(12-6-4-3-5-7-12)15-11-24-17-9-8-13(20)10-14(17)22(15)21-19/h3-10,15,18H,2,11H2,1H3/t15-,18?/m0/s1
InChIKeyPMARPLZIJPHBLA-BUSXIPJBSA-N
MW324.36 g/mol
LogP3.53
Rot. Bonds3

About 1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one

1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one (PubChem CID 143191360) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one
PubChem CID143191360
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one
SMILESCCC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2C1c1ccccc1
InChIInChI=1S/C19H17FN2O2/c1-2-16(23)19-18(12-6-4-3-5-7-12)15-11-24-17-9-8-13(20)10-14(17)22(15)21-19/h3-10,15,18H,2,11H2,1H3/t15-,18?/m0/s1
InChIKeyPMARPLZIJPHBLA-BUSXIPJBSA-N
XLogP3.53
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-(2,5-difluorophenyl)-3-morpholin-4-yl-4-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 69299532
1-[(3R,3aR)-3-[3-(4-acetylpiperazin-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11662966
1-[(3S,3aS)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11627449
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 110639273
(3S,3aS)-8-fluoro-N-(2-methylpropyl)-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 68595105
4-[3-[(3R,3aR)-2-acetyl-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-3-yl]propyl]piperazin-2-one
CID 11676768
(3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 24784493
N-benzyl-2-[(3S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 95055943
N-benzyl-2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034102
N-benzyl-2-[(3R)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 95055944

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one?
The IUPAC name of 1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one (CID 143191360) is 1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one?
The canonical SMILES for 1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one is CCC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2C1c1ccccc1.
What is the InChIKey of 1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one?
The InChIKey is PMARPLZIJPHBLA-BUSXIPJBSA-N. The full InChI is InChI=1S/C19H17FN2O2/c1-2-16(23)19-18(12-6-4-3-5-7-12)15-11-24-17-9-8-13(20)10-14(17)22(15)21-19/h3-10,15,18H,2,11H2,1H3/t15-,18?/m0/s1.
What are the key properties of 1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one?
1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one has a molecular weight of 324.36 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one is sourced from PubChem (CID 143191360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).