6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C21H22N4O3 — CID 134810536

IUPAC6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCN1CCOc2c(C(=O)NCc3cnn(C)c3)cc(-c3ccccc3O)cc21
InChIInChI=1S/C21H22N4O3/c1-24-7-8-28-20-17(21(27)22-11-14-12-23-25(2)13-14)9-15(10-18(20)24)16-5-3-4-6-19(16)26/h3-6,9-10,12-13,26H,7-8,11H2,1-2H3,(H,22,27)
InChIKeyXRZUDTPFMIXICF-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.55
Rot. Bonds4

About 6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134810536) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134810536
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCN1CCOc2c(C(=O)NCc3cnn(C)c3)cc(-c3ccccc3O)cc21
InChIInChI=1S/C21H22N4O3/c1-24-7-8-28-20-17(21(27)22-11-14-12-23-25(2)13-14)9-15(10-18(20)24)16-5-3-4-6-19(16)26/h3-6,9-10,12-13,26H,7-8,11H2,1-2H3,(H,22,27)
InChIKeyXRZUDTPFMIXICF-UHFFFAOYSA-N
XLogP2.55
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N3-(4-(1H-pyrazol-4-yl)phenyl)-N6,N6-dimethylchroman-3,6-dicarboxamide
CID 44571601
6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134805475
6-(4-fluoro-2-methoxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134806150
6-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134806807
6-(3-fluoro-4-hydroxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134807910
6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134810430
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(2-methylpyrazol-3-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134808532
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methoxy-3-pyridinyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134809806
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(2-methoxy-3-pyridinyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134809811
6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134809883
US11649218, Example NCGC00387295
CID 139478583
US11649218, Example NCGC00387294
CID 139479208

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134810536) is 6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CN1CCOc2c(C(=O)NCc3cnn(C)c3)cc(-c3ccccc3O)cc21.
What is the InChIKey of 6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is XRZUDTPFMIXICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-24-7-8-28-20-17(21(27)22-11-14-12-23-25(2)13-14)9-15(10-18(20)24)16-5-3-4-6-19(16)26/h3-6,9-10,12-13,26H,7-8,11H2,1-2H3,(H,22,27).
What are the key properties of 6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134810536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).