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

C21H22N4O2 — CID 134808874

IUPAC4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCN1CCOc2c(C(=O)NCc3cnn(C)c3)cc(-c3ccccc3)cc21
InChIInChI=1S/C21H22N4O2/c1-24-8-9-27-20-18(21(26)22-12-15-13-23-25(2)14-15)10-17(11-19(20)24)16-6-4-3-5-7-16/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,22,26)
InChIKeyUCBXRBCKRZIXFX-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.85
Rot. Bonds4

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

4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134808874) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134808874
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCN1CCOc2c(C(=O)NCc3cnn(C)c3)cc(-c3ccccc3)cc21
InChIInChI=1S/C21H22N4O2/c1-24-8-9-27-20-18(21(26)22-12-15-13-23-25(2)14-15)10-17(11-19(20)24)16-6-4-3-5-7-16/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,22,26)
InChIKeyUCBXRBCKRZIXFX-UHFFFAOYSA-N
XLogP2.85
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Temanogrel
CID 25177971
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 46833075
4-Fluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)-phenyl]-benzamide
CID 11531941
3-Fluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)-phenyl]-benzamide
CID 11553617
Benzamide, 3-methoxy-N-[3-(1-methyl-1H-pyrazol-5-yl)-4-[2-(4-morpholinyl)ethoxy]phenyl]-
CID 11604525
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-fluorobenzamide
CID 11655664
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-methoxybenzamide
CID 11698617
N3-(4-(1H-pyrazol-4-yl)phenyl)-N6-(2-(dimethylamino)ethyl)chroman-3,6-dicarboxamide
CID 44571470
N3-(4-(1H-pyrazol-4-yl)phenyl)-N6,N6-dimethylchroman-3,6-dicarboxamide
CID 44571601
N3-(4-(1H-pyrazol-4-yl)phenyl)-N6-(2-(dimethylamino)ethyl)-N6-methylchroman-3,6-dicarboxamide
CID 44571681
N-(2-(2-(dimethylamino)ethoxy)-4-(1H-pyrazol-4-yl)phenyl)-6-methylchroman-3-carboxamide
CID 44571779
2,4-Difluoro-N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-benzamide
CID 46833073

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134808874) is 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CN1CCOc2c(C(=O)NCc3cnn(C)c3)cc(-c3ccccc3)cc21.
What is the InChIKey of 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is UCBXRBCKRZIXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-24-8-9-27-20-18(21(26)22-12-15-13-23-25(2)14-15)10-17(11-19(20)24)16-6-4-3-5-7-16/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,22,26).
What are the key properties of 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134808874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).