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

C25H27FN4O3 — CID 11676768

IUPAC4-[3-[(3R,3aR)-2-acetyl-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-3-yl]propyl]piperazin-2-one
SMILESCC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCNC(=O)C1)c1ccccc1
InChIInChI=1S/C25H27FN4O3/c1-17(31)24-25(18-6-3-2-4-7-18,10-5-12-29-13-11-27-23(32)15-29)22-16-33-21-9-8-19(26)14-20(21)30(22)28-24/h2-4,6-9,14,22H,5,10-13,15-16H2,1H3,(H,27,32)/t22-,25+/m0/s1
InChIKeyGOOBQXYUSLXKDX-WIOPSUGQSA-N
MW450.51 g/mol
LogP2.50
Rot. Bonds6

About 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

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 (PubChem CID 11676768) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[3-[(3R,3aR)-2-acetyl-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-3-yl]propyl]piperazin-2-one
PubChem CID11676768
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name4-[3-[(3R,3aR)-2-acetyl-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-3-yl]propyl]piperazin-2-one
SMILESCC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCNC(=O)C1)c1ccccc1
InChIInChI=1S/C25H27FN4O3/c1-17(31)24-25(18-6-3-2-4-7-18,10-5-12-29-13-11-27-23(32)15-29)22-16-33-21-9-8-19(26)14-20(21)30(22)28-24/h2-4,6-9,14,22H,5,10-13,15-16H2,1H3,(H,27,32)/t22-,25+/m0/s1
InChIKeyGOOBQXYUSLXKDX-WIOPSUGQSA-N
XLogP2.50
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(3R,3aR)-8-fluoro-3-[3-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]propyl]-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11504704
N,N,8-trimethyl-3-(3-oxopropyl)-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide
CID 73023919
1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone
CID 11554748
1-[(3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl]propan-1-one
CID 143191360
2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone
CID 11547700
4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]-1-methylpiperazin-2-one
CID 11705148
4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazin-2-one
CID 8548455
4-[2-(3-fluorophenyl)-2-oxoethyl]piperazin-2-one
CID 60680435
1-(2-fluorophenyl)-2,2-dimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]cyclopropane-1-carboxamide
CID 77089234
4-[3-(2-oxo-5,5-diphenylpiperidin-1-yl)propyl]piperazin-2-one
CID 72838828

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCNC(=O)C1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is GOOBQXYUSLXKDX-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-17(31)24-25(18-6-3-2-4-7-18,10-5-12-29-13-11-27-23(32)15-29)22-16-33-21-9-8-19(26)14-20(21)30(22)28-24/h2-4,6-9,14,22H,5,10-13,15-16H2,1H3,(H,27,32)/t22-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.51 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11676768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).