[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

C25H31N3O6 — CID 46667320

IUPAC[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESCNC(=O)C1CN(C(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2O1
InChIInChI=1S/C25H31N3O6/c1-26-23(31)20-13-28(18-4-2-3-5-19(18)34-20)21(29)14-33-22(30)12-27-24(32)25-9-15-6-16(10-25)8-17(7-15)11-25/h2-5,15-17,20H,6-14H2,1H3,(H,26,31)(H,27,32)
InChIKeyBSOPJIOHPVAQPE-UHFFFAOYSA-N
MW469.54 g/mol
LogP1.40
Rot. Bonds6

About [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 46667320) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID46667320
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESCNC(=O)C1CN(C(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2O1
InChIInChI=1S/C25H31N3O6/c1-26-23(31)20-13-28(18-4-2-3-5-19(18)34-20)21(29)14-33-22(30)12-27-24(32)25-9-15-6-16(10-25)8-17(7-15)11-25/h2-5,15-17,20H,6-14H2,1H3,(H,26,31)(H,27,32)
InChIKeyBSOPJIOHPVAQPE-UHFFFAOYSA-N
XLogP1.40
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate with MolForge

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Related Compounds

ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
(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
(2S)-N-methyl-4-(2-naphthalen-1-yloxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 26711422
(2S)-4-[2-(2,6-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946128
4-[2-(2-ethoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616532
(2S)-4-(2-benzamidoacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945193
[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 51467546
tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate
CID 8947217
N-methyl-4-[2-(4-nitrophenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51232901
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 55481559
N-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide
CID 24506270

Frequently Asked Questions

What is the IUPAC name of [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (CID 46667320) is [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is CNC(=O)C1CN(C(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2O1.
What is the InChIKey of [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is BSOPJIOHPVAQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-26-23(31)20-13-28(18-4-2-3-5-19(18)34-20)21(29)14-33-22(30)12-27-24(32)25-9-15-6-16(10-25)8-17(7-15)11-25/h2-5,15-17,20H,6-14H2,1H3,(H,26,31)(H,27,32).
What are the key properties of [2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 469.54 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 46667320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).