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

C26H30FN3O4S — CID 11627449

IUPAC1-[(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
SMILESCC(=O)C1=NN2c3cc(F)ccc3OC[C@@H]2[C@]1(CCCCN1CCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C26H30FN3O4S/c1-19(31)25-26(20-7-3-2-4-8-20,11-5-6-12-29-13-15-35(32,33)16-14-29)24-18-34-23-10-9-21(27)17-22(23)30(24)28-25/h2-4,7-10,17,24H,5-6,11-16,18H2,1H3/t24-,26+/m1/s1
InChIKeyDHJQQJDWIIERIG-RSXGOPAZSA-N
MW499.61 g/mol
LogP3.19
Rot. Bonds7

About 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

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 (PubChem CID 11627449) has the molecular formula C26H30FN3O4S and a molecular weight of 499.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID11627449
Molecular FormulaC26H30FN3O4S
Molecular Weight499.61 g/mol
Exact Mass499.19
IUPAC Name1-[(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
SMILESCC(=O)C1=NN2c3cc(F)ccc3OC[C@@H]2[C@]1(CCCCN1CCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C26H30FN3O4S/c1-19(31)25-26(20-7-3-2-4-8-20,11-5-6-12-29-13-15-35(32,33)16-14-29)24-18-34-23-10-9-21(27)17-22(23)30(24)28-25/h2-4,7-10,17,24H,5-6,11-16,18H2,1H3/t24-,26+/m1/s1
InChIKeyDHJQQJDWIIERIG-RSXGOPAZSA-N
XLogP3.19
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[(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
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
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
1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone
CID 133433973
(3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone
CID 68608149
(3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 68593988
6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 91461591
(3S)-8-fluoro-N-methoxy-N-methyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxamide
CID 87463285

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C1=NN2c3cc(F)ccc3OC[C@@H]2[C@]1(CCCCN1CCS(=O)(=O)CC1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is DHJQQJDWIIERIG-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H30FN3O4S/c1-19(31)25-26(20-7-3-2-4-8-20,11-5-6-12-29-13-15-35(32,33)16-14-29)24-18-34-23-10-9-21(27)17-22(23)30(24)28-25/h2-4,7-10,17,24H,5-6,11-16,18H2,1H3/t24-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 499.61 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11627449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).