methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate

C18H22N2O6 — CID 97279296

IUPACmethyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1Oc2ccccc2N(CC(=O)N2CCCOCC2)C1=O
InChIInChI=1S/C18H22N2O6/c1-24-17(22)11-15-18(23)20(13-5-2-3-6-14(13)26-15)12-16(21)19-7-4-9-25-10-8-19/h2-3,5-6,15H,4,7-12H2,1H3/t15-/m1/s1
InChIKeyZHXMMPZQDOPUAJ-OAHLLOKOSA-N
MW362.38 g/mol
LogP0.59
Rot. Bonds4

About methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate

methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate (PubChem CID 97279296) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
PubChem CID97279296
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Namemethyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1Oc2ccccc2N(CC(=O)N2CCCOCC2)C1=O
InChIInChI=1S/C18H22N2O6/c1-24-17(22)11-15-18(23)20(13-5-2-3-6-14(13)26-15)12-16(21)19-7-4-9-25-10-8-19/h2-3,5-6,15H,4,7-12H2,1H3/t15-/m1/s1
InChIKeyZHXMMPZQDOPUAJ-OAHLLOKOSA-N
XLogP0.59
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate with MolForge

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Related Compounds

2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937
methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 3237918
methyl 2-[(2R)-3-oxo-4-(pyrimidin-2-ylmethyl)-1,4-benzoxazin-2-yl]acetate
CID 97197671
(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1455485
methyl 2-[(2S)-3-oxo-4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-benzoxazin-2-yl]acetate
CID 97190408
6-chloro-2-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 3526127
5-(2-morpholin-4-yl-2-oxoethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 18105390
methyl 2-[(2R)-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 95047531
(2R)-2-methyl-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1455491
methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 72926218
4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 122176492
methyl 2-[(2R)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 97199001

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate (CID 97279296) is methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate is COC(=O)C[C@H]1Oc2ccccc2N(CC(=O)N2CCCOCC2)C1=O.
What is the InChIKey of methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
The InChIKey is ZHXMMPZQDOPUAJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-24-17(22)11-15-18(23)20(13-5-2-3-6-14(13)26-15)12-16(21)19-7-4-9-25-10-8-19/h2-3,5-6,15H,4,7-12H2,1H3/t15-/m1/s1.
What are the key properties of methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate has a molecular weight of 362.38 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-4-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 97279296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).