methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate

C15H16N4O4 — CID 97190408

IUPACmethyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1Oc2ccccc2N(CCn2cnnc2)C1=O
InChIInChI=1S/C15H16N4O4/c1-22-14(20)8-13-15(21)19(7-6-18-9-16-17-10-18)11-4-2-3-5-12(11)23-13/h2-5,9-10,13H,6-8H2,1H3/t13-/m0/s1
InChIKeyOTSFCXRCMPIUGR-ZDUSSCGKSA-N
MW316.32 g/mol
LogP0.64
Rot. Bonds5

About methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate

methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate (PubChem CID 97190408) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate
PubChem CID97190408
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Namemethyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1Oc2ccccc2N(CCn2cnnc2)C1=O
InChIInChI=1S/C15H16N4O4/c1-22-14(20)8-13-15(21)19(7-6-18-9-16-17-10-18)11-4-2-3-5-12(11)23-13/h2-5,9-10,13H,6-8H2,1H3/t13-/m0/s1
InChIKeyOTSFCXRCMPIUGR-ZDUSSCGKSA-N
XLogP0.64
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2S)-3-oxo-4-[3-(tetrazol-1-yl)propyl]-1,4-benzoxazin-2-yl]acetate
CID 97202751
methyl 2-[(2R)-3-oxo-4-(pyrimidin-2-ylmethyl)-1,4-benzoxazin-2-yl]acetate
CID 97197671
methyl 2-[(2R)-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 95047531
methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 3237918
methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 72926218
methyl 2-[(2R)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 97199001
methyl 2-[(2S)-3-oxo-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-benzoxazin-2-yl]acetate
CID 97190564
methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 97279296
2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025758
methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate
CID 20580627
4-hexyl-2-propyl-1,4-benzoxazin-3-one
CID 71156433
(2R)-2,4-diethyl-1,4-benzoxazin-3-one
CID 140970605

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate (CID 97190408) is methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate is COC(=O)C[C@@H]1Oc2ccccc2N(CCn2cnnc2)C1=O.
What is the InChIKey of methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate?
The InChIKey is OTSFCXRCMPIUGR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-22-14(20)8-13-15(21)19(7-6-18-9-16-17-10-18)11-4-2-3-5-12(11)23-13/h2-5,9-10,13H,6-8H2,1H3/t13-/m0/s1.
What are the key properties of methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate?
methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate has a molecular weight of 316.32 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 97190408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).