[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

C27H21N3O7 — CID 55465425

IUPAC[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCNC(=O)C1CN(C(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c2ccccc2O1
InChIInChI=1S/C27H21N3O7/c1-28-24(32)22-14-29(20-11-4-5-12-21(20)37-22)23(31)15-36-27(35)16-7-6-8-17(13-16)30-25(33)18-9-2-3-10-19(18)26(30)34/h2-13,22H,14-15H2,1H3,(H,28,32)
InChIKeyFJZCEYJYFZRWLL-UHFFFAOYSA-N
MW499.48 g/mol
LogP2.18
Rot. Bonds5

About [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 55465425) has the molecular formula C27H21N3O7 and a molecular weight of 499.48 g/mol. Its IUPAC name is [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID55465425
Molecular FormulaC27H21N3O7
Molecular Weight499.48 g/mol
Exact Mass499.14
IUPAC Name[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCNC(=O)C1CN(C(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c2ccccc2O1
InChIInChI=1S/C27H21N3O7/c1-28-24(32)22-14-29(20-11-4-5-12-21(20)37-22)23(31)15-36-27(35)16-7-6-8-17(13-16)30-25(33)18-9-2-3-10-19(18)26(30)34/h2-13,22H,14-15H2,1H3,(H,28,32)
InChIKeyFJZCEYJYFZRWLL-UHFFFAOYSA-N
XLogP2.18
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[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] 4-(5-methylpyrazol-1-yl)benzoate
CID 55481559
[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 51476635
(2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945798
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2540577
(2S)-4-[2-(2,6-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946128
(2S)-N-methyl-4-(2-naphthalen-1-yloxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 26711422
4-[2-(2-ethoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616532
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
(2S)-4-(2-benzamidoacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945193
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46668822

Frequently Asked Questions

What is the IUPAC name of [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 55465425) is [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is CNC(=O)C1CN(C(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c2ccccc2O1.
What is the InChIKey of [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is FJZCEYJYFZRWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O7/c1-28-24(32)22-14-29(20-11-4-5-12-21(20)37-22)23(31)15-36-27(35)16-7-6-8-17(13-16)30-25(33)18-9-2-3-10-19(18)26(30)34/h2-13,22H,14-15H2,1H3,(H,28,32).
What are the key properties of [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 499.48 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 55465425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).