6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide

C17H14ClN5O3 — CID 75796352

IUPAC6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)NCc2nnc3ccccn23)Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C17H14ClN5O3/c1-17(16(25)20-11-8-10(18)5-6-12(11)26-17)15(24)19-9-14-22-21-13-4-2-3-7-23(13)14/h2-8H,9H2,1H3,(H,19,24)(H,20,25)
InChIKeyNGMDECQBMODCJE-UHFFFAOYSA-N
MW371.78 g/mol
LogP1.79
Rot. Bonds3

About 6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide

6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796352) has the molecular formula C17H14ClN5O3 and a molecular weight of 371.78 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796352
Molecular FormulaC17H14ClN5O3
Molecular Weight371.78 g/mol
Exact Mass371.08
IUPAC Name6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)NCc2nnc3ccccn23)Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C17H14ClN5O3/c1-17(16(25)20-11-8-10(18)5-6-12(11)26-17)15(24)19-9-14-22-21-13-4-2-3-7-23(13)14/h2-8H,9H2,1H3,(H,19,24)(H,20,25)
InChIKeyNGMDECQBMODCJE-UHFFFAOYSA-N
XLogP1.79
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(2-hydroxyethyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730099
6-chloro-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730123
6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730086
6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide
CID 75796446
6-chloro-N-(2,6-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796573
6-chloro-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796620
6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796578
5-chloro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)furan-2-carboxamide
CID 30138650
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9020998
6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730173
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014915
6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796502

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide (CID 75796352) is 6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide is CC1(C(=O)NCc2nnc3ccccn23)Oc2ccc(Cl)cc2NC1=O.
What is the InChIKey of 6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is NGMDECQBMODCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3/c1-17(16(25)20-11-8-10(18)5-6-12(11)26-17)15(24)19-9-14-22-21-13-4-2-3-7-23(13)14/h2-8H,9H2,1H3,(H,19,24)(H,20,25).
What are the key properties of 6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide?
6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 371.78 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).