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

C21H18FN3O4 — CID 91889787

IUPAC6-(1,3-benzodioxol-5-yl)-N-(3-fluoro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3n(n2)CC(c2ccc4c(c2)OCO4)OC3)cc1F
InChIInChI=1S/C21H18FN3O4/c1-12-2-4-14(7-16(12)22)23-21(26)17-8-15-10-27-20(9-25(15)24-17)13-3-5-18-19(6-13)29-11-28-18/h2-8,20H,9-11H2,1H3,(H,23,26)
InChIKeyPYCBCHBZGLJATM-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.58
Rot. Bonds3

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

6-(1,3-benzodioxol-5-yl)-N-(3-fluoro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (PubChem CID 91889787) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-(3-fluoro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-(3-fluoro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
PubChem CID91889787
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-(3-fluoro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3n(n2)CC(c2ccc4c(c2)OCO4)OC3)cc1F
InChIInChI=1S/C21H18FN3O4/c1-12-2-4-14(7-16(12)22)23-21(26)17-8-15-10-27-20(9-25(15)24-17)13-3-5-18-19(6-13)29-11-28-18/h2-8,20H,9-11H2,1H3,(H,23,26)
InChIKeyPYCBCHBZGLJATM-UHFFFAOYSA-N
XLogP3.58
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.58
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-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (CID 91889787) is 6-(1,3-benzodioxol-5-yl)-N-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is Cc1ccc(NC(=O)c2cc3n(n2)CC(c2ccc4c(c2)OCO4)OC3)cc1F.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-(3-fluoro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is PYCBCHBZGLJATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-12-2-4-14(7-16(12)22)23-21(26)17-8-15-10-27-20(9-25(15)24-17)13-3-5-18-19(6-13)29-11-28-18/h2-8,20H,9-11H2,1H3,(H,23,26).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-(3-fluoro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
6-(1,3-benzodioxol-5-yl)-N-(3-fluoro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 3.58, 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-fluoro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 91889787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).