ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate

C16H22N2O5 — CID 118738613

IUPACethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CC(=O)N(Cc2ccc(OC)cc2)CC(O)C1
InChIInChI=1S/C16H22N2O5/c1-3-23-16(21)18-10-13(19)9-17(15(20)11-18)8-12-4-6-14(22-2)7-5-12/h4-7,13,19H,3,8-11H2,1-2H3
InChIKeyBSFJZKYZMCOADZ-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.86
Rot. Bonds4

About ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate

ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate (PubChem CID 118738613) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate
PubChem CID118738613
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nameethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CC(=O)N(Cc2ccc(OC)cc2)CC(O)C1
InChIInChI=1S/C16H22N2O5/c1-3-23-16(21)18-10-13(19)9-17(15(20)11-18)8-12-4-6-14(22-2)7-5-12/h4-7,13,19H,3,8-11H2,1-2H3
InChIKeyBSFJZKYZMCOADZ-UHFFFAOYSA-N
XLogP0.86
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride
CID 122540096
ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate
CID 134841852
ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate
CID 42472873
1-[(4-methoxyphenyl)methyl]-4-(4-propylbenzoyl)piperazin-2-one
CID 70767558
1-(3-hydroxyazetidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 63106560
benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
CID 134786884
(4-methoxyphenyl)methyl 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 24818198
6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid
CID 122540010
3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 136583669
ethyl 2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]cyclopropane-1-carboxylate
CID 135345499
1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711571
1-[(4-methoxyphenyl)methyl]-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperazin-2-one
CID 118779086

Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate (CID 118738613) is ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate is CCOC(=O)N1CC(=O)N(Cc2ccc(OC)cc2)CC(O)C1.
What is the InChIKey of ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is BSFJZKYZMCOADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-3-23-16(21)18-10-13(19)9-17(15(20)11-18)8-12-4-6-14(22-2)7-5-12/h4-7,13,19H,3,8-11H2,1-2H3.
What are the key properties of ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate?
ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 118738613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).