[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate

C22H21N5O5 — CID 51476635

IUPAC[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCNC(=O)[C@@H]1CN(C(=O)COC(=O)c2nn(-c3ccccc3)nc2C)c2ccccc2O1
InChIInChI=1S/C22H21N5O5/c1-14-20(25-27(24-14)15-8-4-3-5-9-15)22(30)31-13-19(28)26-12-18(21(29)23-2)32-17-11-7-6-10-16(17)26/h3-11,18H,12-13H2,1-2H3,(H,23,29)/t18-/m0/s1
InChIKeyHDTVXZVMPLCELD-SFHVURJKSA-N
MW435.44 g/mol
LogP1.27
Rot. Bonds5

About [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate

[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate (PubChem CID 51476635) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
PubChem CID51476635
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Name[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCNC(=O)[C@@H]1CN(C(=O)COC(=O)c2nn(-c3ccccc3)nc2C)c2ccccc2O1
InChIInChI=1S/C22H21N5O5/c1-14-20(25-27(24-14)15-8-4-3-5-9-15)22(30)31-13-19(28)26-12-18(21(29)23-2)32-17-11-7-6-10-16(17)26/h3-11,18H,12-13H2,1-2H3,(H,23,29)/t18-/m0/s1
InChIKeyHDTVXZVMPLCELD-SFHVURJKSA-N
XLogP1.27
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 55481559
[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 51467546
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55465425
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55481642
(2S)-4-[2-(2,6-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946128
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
(2S)-4-[2-(2,4-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 37009551
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
[2-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 51486467
4-[2-(2-ethoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616532
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
(2R)-4-[2-(2,5-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 37009346

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The IUPAC name of [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate (CID 51476635) is [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate.
What is the SMILES notation for [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The canonical SMILES for [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate is CNC(=O)[C@@H]1CN(C(=O)COC(=O)c2nn(-c3ccccc3)nc2C)c2ccccc2O1.
What is the InChIKey of [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The InChIKey is HDTVXZVMPLCELD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-14-20(25-27(24-14)15-8-4-3-5-9-15)22(30)31-13-19(28)26-12-18(21(29)23-2)32-17-11-7-6-10-16(17)26/h3-11,18H,12-13H2,1-2H3,(H,23,29)/t18-/m0/s1.
What are the key properties of [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate is sourced from PubChem (CID 51476635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).