(2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C15H16N4O3 — CID 51537801

IUPAC(2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)Nc2ccn(C)n2)Oc2ccccc21
InChIInChI=1S/C15H16N4O3/c1-10(20)19-9-13(22-12-6-4-3-5-11(12)19)15(21)16-14-7-8-18(2)17-14/h3-8,13H,9H2,1-2H3,(H,16,17,21)/t13-/m1/s1
InChIKeyPHNCRKYGAYKFPS-CYBMUJFWSA-N
MW300.32 g/mol
LogP1.17
Rot. Bonds2

About (2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 51537801) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is (2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID51537801
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name(2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)Nc2ccn(C)n2)Oc2ccccc21
InChIInChI=1S/C15H16N4O3/c1-10(20)19-9-13(22-12-6-4-3-5-11(12)19)15(21)16-14-7-8-18(2)17-14/h3-8,13H,9H2,1-2H3,(H,16,17,21)/t13-/m1/s1
InChIKeyPHNCRKYGAYKFPS-CYBMUJFWSA-N
XLogP1.17
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
(2R)-4-acetyl-N-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25340998
4-acetyl-N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194453
4-acetyl-N-(3,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43029722
4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42896036
4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42894812
(2S)-4-acetyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51640478
(2S)-4-acetyl-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41323984
4-acetyl-N-(4-carbamoylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 45281354
4-acetyl-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17397572
(2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9360601
4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194477

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 51537801) is (2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1C[C@H](C(=O)Nc2ccn(C)n2)Oc2ccccc21.
What is the InChIKey of (2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PHNCRKYGAYKFPS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-10(20)19-9-13(22-12-6-4-3-5-11(12)19)15(21)16-14-7-8-18(2)17-14/h3-8,13H,9H2,1-2H3,(H,16,17,21)/t13-/m1/s1.
What are the key properties of (2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 300.32 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 51537801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).