[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

C26H28N2O7 — CID 46670508

IUPAC[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
SMILESCNC(=O)C1CN(C(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)c2ccccc2O1
InChIInChI=1S/C26H28N2O7/c1-27-24(30)22-15-28(18-6-2-3-7-19(18)35-22)23(29)16-34-25(31)26(10-4-5-11-26)17-8-9-20-21(14-17)33-13-12-32-20/h2-3,6-9,14,22H,4-5,10-13,15-16H2,1H3,(H,27,30)
InChIKeyQJGWORALOSIBRV-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.35
Rot. Bonds5

About [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (PubChem CID 46670508) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
PubChem CID46670508
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
SMILESCNC(=O)C1CN(C(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)c2ccccc2O1
InChIInChI=1S/C26H28N2O7/c1-27-24(30)22-15-28(18-6-2-3-7-19(18)35-22)23(29)16-34-25(31)26(10-4-5-11-26)17-8-9-20-21(14-17)33-13-12-32-20/h2-3,6-9,14,22H,4-5,10-13,15-16H2,1H3,(H,27,30)
InChIKeyQJGWORALOSIBRV-UHFFFAOYSA-N
XLogP2.35
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989506
(2R)-4-(2-cyclopentylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945354
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 51467546
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 46649115
4-[2-(2-ethoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616532
(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
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989522
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531543
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 46667320
[2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531539

Frequently Asked Questions

What is the IUPAC name of [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (CID 46670508) is [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is CNC(=O)C1CN(C(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)c2ccccc2O1.
What is the InChIKey of [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The InChIKey is QJGWORALOSIBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-27-24(30)22-15-28(18-6-2-3-7-19(18)35-22)23(29)16-34-25(31)26(10-4-5-11-26)17-8-9-20-21(14-17)33-13-12-32-20/h2-3,6-9,14,22H,4-5,10-13,15-16H2,1H3,(H,27,30).
What are the key properties of [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 2.35, 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] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 46670508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).