dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate

C23H18N2O5 — CID 168648395

IUPACdimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc4ccccc4o3)c2)C=CC=C1
InChIInChI=1S/C23H18N2O5/c1-28-22(26)17-10-5-6-13-25(20(17)23(27)29-2)16-9-7-8-15(14-16)21-24-18-11-3-4-12-19(18)30-21/h3-14H,1-2H3
InChIKeyGKTUBRUSVKDENA-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.98
Rot. Bonds4

About dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648395) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168648395
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Namedimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc4ccccc4o3)c2)C=CC=C1
InChIInChI=1S/C23H18N2O5/c1-28-22(26)17-10-5-6-13-25(20(17)23(27)29-2)16-9-7-8-15(14-16)21-24-18-11-3-4-12-19(18)30-21/h3-14H,1-2H3
InChIKeyGKTUBRUSVKDENA-UHFFFAOYSA-N
XLogP3.98
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647484
dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate
CID 168648105
dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate
CID 168647839
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647030
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid
CID 168649506
dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate
CID 168646436
dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647937
dimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate
CID 168646290
dimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate
CID 168648307

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate (CID 168648395) is dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc4ccccc4o3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is GKTUBRUSVKDENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-28-22(26)17-10-5-6-13-25(20(17)23(27)29-2)16-9-7-8-15(14-16)21-24-18-11-3-4-12-19(18)30-21/h3-14H,1-2H3.
What are the key properties of dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 402.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).