(2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide

C22H22N4O3 — CID 97311116

IUPAC(2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESCc1cc(C)cc(-n2nc(C)cc2NC(=O)c2cccc3c2O[C@@H](C)C(=O)N3)c1
InChIInChI=1S/C22H22N4O3/c1-12-8-13(2)10-16(9-12)26-19(11-14(3)25-26)24-22(28)17-6-5-7-18-20(17)29-15(4)21(27)23-18/h5-11,15H,1-4H3,(H,23,27)(H,24,28)/t15-/m0/s1
InChIKeyOPVBIHILWYTGMV-HNNXBMFYSA-N
MW390.44 g/mol
LogP3.77
Rot. Bonds3

About (2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide

(2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide (PubChem CID 97311116) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
PubChem CID97311116
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESCc1cc(C)cc(-n2nc(C)cc2NC(=O)c2cccc3c2O[C@@H](C)C(=O)N3)c1
InChIInChI=1S/C22H22N4O3/c1-12-8-13(2)10-16(9-12)26-19(11-14(3)25-26)24-22(28)17-6-5-7-18-20(17)29-15(4)21(27)23-18/h5-11,15H,1-4H3,(H,23,27)(H,24,28)/t15-/m0/s1
InChIKeyOPVBIHILWYTGMV-HNNXBMFYSA-N
XLogP3.77
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The IUPAC name of (2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide (CID 97311116) is (2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for (2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for (2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide is Cc1cc(C)cc(-n2nc(C)cc2NC(=O)c2cccc3c2O[C@@H](C)C(=O)N3)c1.
What is the InChIKey of (2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The InChIKey is OPVBIHILWYTGMV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-12-8-13(2)10-16(9-12)26-19(11-14(3)25-26)24-22(28)17-6-5-7-18-20(17)29-15(4)21(27)23-18/h5-11,15H,1-4H3,(H,23,27)(H,24,28)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
(2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 97311116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).