2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C21H18FN3O3S — CID 96538195

IUPAC2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCOc2ccc(F)cc21)N1N=C(c2ccco2)C[C@@H]1c1cccs1
InChIInChI=1S/C21H18FN3O3S/c22-14-5-6-19-16(11-14)24(7-9-28-19)13-21(26)25-17(20-4-2-10-29-20)12-15(23-25)18-3-1-8-27-18/h1-6,8,10-11,17H,7,9,12-13H2/t17-/m1/s1
InChIKeyVLTRHRNZSGRMGE-QGZVFWFLSA-N
MW411.46 g/mol
LogP4.06
Rot. Bonds4

About 2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 96538195) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID96538195
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCOc2ccc(F)cc21)N1N=C(c2ccco2)C[C@@H]1c1cccs1
InChIInChI=1S/C21H18FN3O3S/c22-14-5-6-19-16(11-14)24(7-9-28-19)13-21(26)25-17(20-4-2-10-29-20)12-15(23-25)18-3-1-8-27-18/h1-6,8,10-11,17H,7,9,12-13H2/t17-/m1/s1
InChIKeyVLTRHRNZSGRMGE-QGZVFWFLSA-N
XLogP4.06
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42897599
2-chloro-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4961662
2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 46806149
1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41170244
1-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 55546608
2-(4-chlorophenyl)sulfanyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 46805616
1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 55362580
2-[4-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 43036047
2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 119032207
4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 936646
2-[benzyl(propan-2-yl)amino]-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 46677516
2-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55381636

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 96538195) is 2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CN1CCOc2ccc(F)cc21)N1N=C(c2ccco2)C[C@@H]1c1cccs1.
What is the InChIKey of 2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is VLTRHRNZSGRMGE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c22-14-5-6-19-16(11-14)24(7-9-28-19)13-21(26)25-17(20-4-2-10-29-20)12-15(23-25)18-3-1-8-27-18/h1-6,8,10-11,17H,7,9,12-13H2/t17-/m1/s1.
What are the key properties of 2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 411.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 96538195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).