dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate

C24H22N2O6 — CID 168650210

IUPACdimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)OCc3ccccc3)cc2)C=CC=C1
InChIInChI=1S/C24H22N2O6/c1-30-22(27)20-10-6-7-15-26(21(20)23(28)31-2)19-13-11-18(12-14-19)25-24(29)32-16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H,25,29)
InChIKeyQXIRXCYIIPZSKE-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.93
Rot. Bonds6

About dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168650210) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate
PubChem CID168650210
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Namedimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)OCc3ccccc3)cc2)C=CC=C1
InChIInChI=1S/C24H22N2O6/c1-30-22(27)20-10-6-7-15-26(21(20)23(28)31-2)19-13-11-18(12-14-19)25-24(29)32-16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H,25,29)
InChIKeyQXIRXCYIIPZSKE-UHFFFAOYSA-N
XLogP3.93
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-[3-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate
CID 168648475
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648381
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
methyl 6-[4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate
CID 70701214
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648536

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate (CID 168650210) is dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)OCc3ccccc3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is QXIRXCYIIPZSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-30-22(27)20-10-6-7-15-26(21(20)23(28)31-2)19-13-11-18(12-14-19)25-24(29)32-16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H,25,29).
What are the key properties of dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 434.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).