1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone

C27H33FN4O3+2 — CID 24916959

IUPAC1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone
SMILESCC(=O)C1N=[N+]2c3cc(F)ccc3OC[C@H]2[C@@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1
InChIInChI=1S/C27H32FN4O3/c1-19(33)26-27(21-7-4-3-5-8-21,11-6-12-30-13-15-31(16-14-30)20(2)34)25-18-35-24-10-9-22(28)17-23(24)32(25)29-26/h3-5,7-10,17,25-26H,6,11-16,18H2,1-2H3/q+1/p+1/t25-,26?,27+/m0/s1
InChIKeyWSZVYDBWRRWPFC-DRXLFZDCSA-O
MW480.58 g/mol
LogP2.12
Rot. Bonds6

About 1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone

1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone (PubChem CID 24916959) has the molecular formula C27H33FN4O3+2 and a molecular weight of 480.58 g/mol. Its IUPAC name is 1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone
PubChem CID24916959
Molecular FormulaC27H33FN4O3+2
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone
SMILESCC(=O)C1N=[N+]2c3cc(F)ccc3OC[C@H]2[C@@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1
InChIInChI=1S/C27H32FN4O3/c1-19(33)26-27(21-7-4-3-5-8-21,11-6-12-30-13-15-31(16-14-30)20(2)34)25-18-35-24-10-9-22(28)17-23(24)32(25)29-26/h3-5,7-10,17,25-26H,6,11-16,18H2,1-2H3/q+1/p+1/t25-,26?,27+/m0/s1
InChIKeyWSZVYDBWRRWPFC-DRXLFZDCSA-O
XLogP2.12
TPSA66.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone?
The IUPAC name of 1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone (CID 24916959) is 1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone?
The canonical SMILES for 1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone is CC(=O)C1N=[N+]2c3cc(F)ccc3OC[C@H]2[C@@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1.
What is the InChIKey of 1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone?
The InChIKey is WSZVYDBWRRWPFC-DRXLFZDCSA-O. The full InChI is InChI=1S/C27H32FN4O3/c1-19(33)26-27(21-7-4-3-5-8-21,11-6-12-30-13-15-31(16-14-30)20(2)34)25-18-35-24-10-9-22(28)17-23(24)32(25)29-26/h3-5,7-10,17,25-26H,6,11-16,18H2,1-2H3/q+1/p+1/t25-,26?,27+/m0/s1.
What are the key properties of 1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone?
1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone has a molecular weight of 480.58 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone is sourced from PubChem (CID 24916959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).