benzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate

C20H17NO5 — CID 70092493

IUPACbenzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate
SMILESCOc1c(C)c(=O)c2ccccc2n(C(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C20H17NO5/c1-13-17(22)15-10-6-7-11-16(15)21(19(23)18(13)25-2)20(24)26-12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
InChIKeyJWQMSNDOPQEVFR-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.86
Rot. Bonds3

About benzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate

benzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate (PubChem CID 70092493) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is benzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate
PubChem CID70092493
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Namebenzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate
SMILESCOc1c(C)c(=O)c2ccccc2n(C(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C20H17NO5/c1-13-17(22)15-10-6-7-11-16(15)21(19(23)18(13)25-2)20(24)26-12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
InChIKeyJWQMSNDOPQEVFR-UHFFFAOYSA-N
XLogP2.86
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 102166837
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CID 56688108
(4-methoxyphenyl)methyl 2-methylbenzimidazole-1-carboxylate
CID 67949207
benzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate
CID 59269957
1-ethyl-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82242836
1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate
CID 101377276
1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate
CID 11234949
1-phenylmethoxycarbonylindole-3-carboxylate
CID 86198178
dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate
CID 134511478
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
2,3-dimethoxyindole-1-carboxylic acid
CID 150022896
ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate
CID 11415518

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate?
The IUPAC name of benzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate (CID 70092493) is benzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate.
What is the SMILES notation for benzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate?
The canonical SMILES for benzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate is COc1c(C)c(=O)c2ccccc2n(C(=O)OCc2ccccc2)c1=O.
What is the InChIKey of benzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate?
The InChIKey is JWQMSNDOPQEVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-13-17(22)15-10-6-7-11-16(15)21(19(23)18(13)25-2)20(24)26-12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3.
What are the key properties of benzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate?
benzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate is sourced from PubChem (CID 70092493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).