methyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate

C20H21NO5 — CID 71739247

IUPACmethyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)c2cc(OC)ccc2N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H21NO5/c1-24-13-6-4-12(5-7-13)19-16(20(23)26-3)11-18(22)15-10-14(25-2)8-9-17(15)21-19/h4-10,16,19,21H,11H2,1-3H3/t16-,19+/m1/s1
InChIKeyVVXZWCWSFLBJFN-APWZRJJASA-N
MW355.39 g/mol
LogP3.23
Rot. Bonds4

About methyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate

methyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate (PubChem CID 71739247) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate
PubChem CID71739247
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namemethyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)c2cc(OC)ccc2N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H21NO5/c1-24-13-6-4-12(5-7-13)19-16(20(23)26-3)11-18(22)15-10-14(25-2)8-9-17(15)21-19/h4-10,16,19,21H,11H2,1-3H3/t16-,19+/m1/s1
InChIKeyVVXZWCWSFLBJFN-APWZRJJASA-N
XLogP3.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate with MolForge

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Related Compounds

6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 71753924
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838
methyl 6-methoxy-4-oxo-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 146174124
7-methoxy-1,2-dihydro-1-benzazepine-3,5-dione
CID 139792157
methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 16639026
methyl (2R)-7-methoxy-4-oxo-2,3-dihydrochromene-2-carboxylate
CID 142736946
methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997
methyl 1-amino-5-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 115032558
methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
CID 22989937
(6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2267651
(2R,3R)-2-(4-methoxyphenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline
CID 71606353
5-methoxy-N-methyl-3-oxo-1,2-dihydroindene-1-carboxamide
CID 82158652

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate?
The IUPAC name of methyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate (CID 71739247) is methyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate is COC(=O)[C@@H]1CC(=O)c2cc(OC)ccc2N[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate?
The InChIKey is VVXZWCWSFLBJFN-APWZRJJASA-N. The full InChI is InChI=1S/C20H21NO5/c1-24-13-6-4-12(5-7-13)19-16(20(23)26-3)11-18(22)15-10-14(25-2)8-9-17(15)21-19/h4-10,16,19,21H,11H2,1-3H3/t16-,19+/m1/s1.
What are the key properties of methyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate?
methyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1,2,3,4-tetrahydro-1-benzazepine-3-carboxylate is sourced from PubChem (CID 71739247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).