[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate

C19H16Cl2N2O5 — CID 51467546

IUPAC[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate
SMILESCNC(=O)[C@@H]1CN(C(=O)COC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2O1
InChIInChI=1S/C19H16Cl2N2O5/c1-22-18(25)16-9-23(14-4-2-3-5-15(14)28-16)17(24)10-27-19(26)11-6-7-12(20)13(21)8-11/h2-8,16H,9-10H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyKAFKDTVCHXYQEM-INIZCTEOSA-N
MW423.25 g/mol
LogP2.69
Rot. Bonds4

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

[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate (PubChem CID 51467546) has the molecular formula C19H16Cl2N2O5 and a molecular weight of 423.25 g/mol. Its IUPAC name is [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate
PubChem CID51467546
Molecular FormulaC19H16Cl2N2O5
Molecular Weight423.25 g/mol
Exact Mass422.04
IUPAC Name[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate
SMILESCNC(=O)[C@@H]1CN(C(=O)COC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2O1
InChIInChI=1S/C19H16Cl2N2O5/c1-22-18(25)16-9-23(14-4-2-3-5-15(14)28-16)17(24)10-27-19(26)11-6-7-12(20)13(21)8-11/h2-8,16H,9-10H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyKAFKDTVCHXYQEM-INIZCTEOSA-N
XLogP2.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55465425
(2R)-4-[2-(2-chloro-5-methylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945811
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
[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-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
4-[2-(3-chlorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46570720
[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
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55936057
(2R)-4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42235789
(2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945798
(2S)-4-[2-(2,6-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946128

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate?
The IUPAC name of [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate (CID 51467546) is [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate?
The canonical SMILES for [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate is CNC(=O)[C@@H]1CN(C(=O)COC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2O1.
What is the InChIKey of [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate?
The InChIKey is KAFKDTVCHXYQEM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16Cl2N2O5/c1-22-18(25)16-9-23(14-4-2-3-5-15(14)28-16)17(24)10-27-19(26)11-6-7-12(20)13(21)8-11/h2-8,16H,9-10H2,1H3,(H,22,25)/t16-/m0/s1.
What are the key properties of [2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate?
[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate has a molecular weight of 423.25 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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] 3,4-dichlorobenzoate is sourced from PubChem (CID 51467546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).