methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate

C14H16N2O5 — CID 110778236

IUPACmethyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C14H16N2O5/c1-20-14(19)5-4-12(17)15-9-2-3-11-10(8-9)16-13(18)6-7-21-11/h2-3,8H,4-7H2,1H3,(H,15,17)(H,16,18)
InChIKeyLPFAQLUKTDHUFX-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.30
Rot. Bonds4

About methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate

methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate (PubChem CID 110778236) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate
PubChem CID110778236
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C14H16N2O5/c1-20-14(19)5-4-12(17)15-9-2-3-11-10(8-9)16-13(18)6-7-21-11/h2-3,8H,4-7H2,1H3,(H,15,17)(H,16,18)
InChIKeyLPFAQLUKTDHUFX-UHFFFAOYSA-N
XLogP1.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid
CID 98034722
3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide
CID 110778291
(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 82494236
5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide
CID 110793048
4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 60637259
2-(3-chlorophenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110778303
N-(4-acetylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770796
N-(4-ethoxyphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770791
4-(dimethylamino)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)benzamide
CID 110793054
1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 110774636
methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate
CID 110738387
1-cyclohexyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 110774632

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate?
The IUPAC name of methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate (CID 110778236) is methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate is COC(=O)CCC(=O)Nc1ccc2c(c1)NC(=O)CCO2.
What is the InChIKey of methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate?
The InChIKey is LPFAQLUKTDHUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-20-14(19)5-4-12(17)15-9-2-3-11-10(8-9)16-13(18)6-7-21-11/h2-3,8H,4-7H2,1H3,(H,15,17)(H,16,18).
What are the key properties of methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate?
methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate has a molecular weight of 292.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate is sourced from PubChem (CID 110778236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).