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

C22H21N3O6 — CID 99745095

IUPAC(6S)-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2cc3n(n2)C[C@H](c2ccc4c(c2)OCO4)OC3)c1
InChIInChI=1S/C22H21N3O6/c1-27-15-4-6-18(28-2)16(9-15)23-22(26)17-8-14-11-29-21(10-25(14)24-17)13-3-5-19-20(7-13)31-12-30-19/h3-9,21H,10-12H2,1-2H3,(H,23,26)/t21-/m1/s1
InChIKeyXGSOUDKTSAYBLP-OAQYLSRUSA-N
MW423.43 g/mol
LogP3.15
Rot. Bonds5

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

(6S)-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (PubChem CID 99745095) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is (6S)-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name(6S)-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
PubChem CID99745095
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name(6S)-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2cc3n(n2)C[C@H](c2ccc4c(c2)OCO4)OC3)c1
InChIInChI=1S/C22H21N3O6/c1-27-15-4-6-18(28-2)16(9-15)23-22(26)17-8-14-11-29-21(10-25(14)24-17)13-3-5-19-20(7-13)31-12-30-19/h3-9,21H,10-12H2,1-2H3,(H,23,26)/t21-/m1/s1
InChIKeyXGSOUDKTSAYBLP-OAQYLSRUSA-N
XLogP3.15
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide with MolForge

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Related Compounds

(6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99745122
(6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99758552
(6S)-6-(1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99745107
N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91889759
5-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)pyrazine-2-carboxamide
CID 109293894
1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea
CID 17378931
5-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxamide
CID 110336892
N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109359207
2-(1,3-benzodioxol-5-yl)-N-(2,4-dimethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 5210443
(5S,7R)-N-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1259045
N-(5-chloro-2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 775353
(6R)-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127659

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of (6S)-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (CID 99745095) is (6S)-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for (6S)-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for (6S)-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is COc1ccc(OC)c(NC(=O)c2cc3n(n2)C[C@H](c2ccc4c(c2)OCO4)OC3)c1.
What is the InChIKey of (6S)-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is XGSOUDKTSAYBLP-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-27-15-4-6-18(28-2)16(9-15)23-22(26)17-8-14-11-29-21(10-25(14)24-17)13-3-5-19-20(7-13)31-12-30-19/h3-9,21H,10-12H2,1-2H3,(H,23,26)/t21-/m1/s1.
What are the key properties of (6S)-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
(6S)-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 423.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 99745095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).