benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate

C26H30N2O5 — CID 3222917

IUPACbenzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCC1(C)Oc2ccc(C(=O)NC3CCCCC3)cc2N(CC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C26H30N2O5/c1-26(2)25(31)28(16-23(29)32-17-18-9-5-3-6-10-18)21-15-19(13-14-22(21)33-26)24(30)27-20-11-7-4-8-12-20/h3,5-6,9-10,13-15,20H,4,7-8,11-12,16-17H2,1-2H3,(H,27,30)
InChIKeyYUPJOEPHWNZCFV-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.00
Rot. Bonds6

About benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate

benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 3222917) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID3222917
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Namebenzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCC1(C)Oc2ccc(C(=O)NC3CCCCC3)cc2N(CC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C26H30N2O5/c1-26(2)25(31)28(16-23(29)32-17-18-9-5-3-6-10-18)21-15-19(13-14-22(21)33-26)24(30)27-20-11-7-4-8-12-20/h3,5-6,9-10,13-15,20H,4,7-8,11-12,16-17H2,1-2H3,(H,27,30)
InChIKeyYUPJOEPHWNZCFV-UHFFFAOYSA-N
XLogP4.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate with MolForge

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Related Compounds

benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 3222952
N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 1442254
benzyl 2-[6-[(3-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 3222942
N-cyclopentyl-4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 1442235
N-cyclopentyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 4674480
N-cyclopropyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide
CID 3223005
N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 1442238
N-cyclopropyl-4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222999
N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222997
4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816147
ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 28816383
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 28815931

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 3222917) is benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate is CC1(C)Oc2ccc(C(=O)NC3CCCCC3)cc2N(CC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is YUPJOEPHWNZCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-26(2)25(31)28(16-23(29)32-17-18-9-5-3-6-10-18)21-15-19(13-14-22(21)33-26)24(30)27-20-11-7-4-8-12-20/h3,5-6,9-10,13-15,20H,4,7-8,11-12,16-17H2,1-2H3,(H,27,30).
What are the key properties of benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 450.54 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 3222917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).