dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate

C23H26N2O5 — CID 168646968

IUPACdimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)N3CCCCCC3)c2)C=CC=C1
InChIInChI=1S/C23H26N2O5/c1-29-22(27)19-12-5-8-15-25(20(19)23(28)30-2)18-11-9-10-17(16-18)21(26)24-13-6-3-4-7-14-24/h5,8-12,15-16H,3-4,6-7,13-14H2,1-2H3
InChIKeyHFWYNQMWPQMQFG-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.19
Rot. Bonds4

About dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168646968) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168646968
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namedimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)N3CCCCCC3)c2)C=CC=C1
InChIInChI=1S/C23H26N2O5/c1-29-22(27)19-12-5-8-15-25(20(19)23(28)30-2)18-11-9-10-17(16-18)21(26)24-13-6-3-4-7-14-24/h5,8-12,15-16H,3-4,6-7,13-14H2,1-2H3
InChIKeyHFWYNQMWPQMQFG-UHFFFAOYSA-N
XLogP3.19
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646840
dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168649080
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647412
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
CID 168649143
dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168647270
dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647030
dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168647555
dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate
CID 168647017
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate (CID 168646968) is dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)N3CCCCCC3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is HFWYNQMWPQMQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-29-22(27)19-12-5-8-15-25(20(19)23(28)30-2)18-11-9-10-17(16-18)21(26)24-13-6-3-4-7-14-24/h5,8-12,15-16H,3-4,6-7,13-14H2,1-2H3.
What are the key properties of dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 410.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).