dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate

C24H20N2O5 — CID 168648105

IUPACdimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(-c3nc4ccccc4o3)ccc2C)C=CC=C1
InChIInChI=1S/C24H20N2O5/c1-15-11-12-16(22-25-18-9-4-5-10-20(18)31-22)14-19(15)26-13-7-6-8-17(23(27)29-2)21(26)24(28)30-3/h4-14H,1-3H3
InChIKeyDYDHHJHMFWRKSD-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.29
Rot. Bonds4

About dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate

dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate (PubChem CID 168648105) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate
PubChem CID168648105
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Namedimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(-c3nc4ccccc4o3)ccc2C)C=CC=C1
InChIInChI=1S/C24H20N2O5/c1-15-11-12-16(22-25-18-9-4-5-10-20(18)31-22)14-19(15)26-13-7-6-8-17(23(27)29-2)21(26)24(28)30-3/h4-14H,1-3H3
InChIKeyDYDHHJHMFWRKSD-UHFFFAOYSA-N
XLogP4.29
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648395
dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate
CID 168647839
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632278
dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647484
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid
CID 168648856
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid
CID 168646570
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168650129
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate (CID 168648105) is dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(-c3nc4ccccc4o3)ccc2C)C=CC=C1.
What is the InChIKey of dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate?
The InChIKey is DYDHHJHMFWRKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-15-11-12-16(22-25-18-9-4-5-10-20(18)31-22)14-19(15)26-13-7-6-8-17(23(27)29-2)21(26)24(28)30-3/h4-14H,1-3H3.
What are the key properties of dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate has a molecular weight of 416.43 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).