6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

C20H15ClFN3O4 — CID 91889786

IUPAC6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cc2n(n1)CC(c1ccc3c(c1)OCO3)OC2
InChIInChI=1S/C20H15ClFN3O4/c21-14-6-12(2-3-15(14)22)23-20(26)16-7-13-9-27-19(8-25(13)24-16)11-1-4-17-18(5-11)29-10-28-17/h1-7,19H,8-10H2,(H,23,26)
InChIKeyFQZZYHSWFXPYBC-UHFFFAOYSA-N
MW415.81 g/mol
LogP3.93
Rot. Bonds3

About 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (PubChem CID 91889786) has the molecular formula C20H15ClFN3O4 and a molecular weight of 415.81 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
PubChem CID91889786
Molecular FormulaC20H15ClFN3O4
Molecular Weight415.81 g/mol
Exact Mass415.07
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cc2n(n1)CC(c1ccc3c(c1)OCO3)OC2
InChIInChI=1S/C20H15ClFN3O4/c21-14-6-12(2-3-15(14)22)23-20(26)16-7-13-9-27-19(8-25(13)24-16)11-1-4-17-18(5-11)29-10-28-17/h1-7,19H,8-10H2,(H,23,26)
InChIKeyFQZZYHSWFXPYBC-UHFFFAOYSA-N
XLogP3.93
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.81
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (CID 91889786) is 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1cc2n(n1)CC(c1ccc3c(c1)OCO3)OC2.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is FQZZYHSWFXPYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O4/c21-14-6-12(2-3-15(14)22)23-20(26)16-7-13-9-27-19(8-25(13)24-16)11-1-4-17-18(5-11)29-10-28-17/h1-7,19H,8-10H2,(H,23,26).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 415.81 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 91889786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).