dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate

C22H17ClN4O4 — CID 168647805

IUPACdimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3nn(-c4ccc(Cl)cc4)nc3c2)C=CC=C1
InChIInChI=1S/C22H17ClN4O4/c1-30-21(28)17-5-3-4-12-26(20(17)22(29)31-2)16-10-11-18-19(13-16)25-27(24-18)15-8-6-14(23)7-9-15/h3-13H,1-2H3
InChIKeyXNEDKNXFRWIYMG-UHFFFAOYSA-N
MW436.86 g/mol
LogP3.56
Rot. Bonds4

About dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate

dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate (PubChem CID 168647805) has the molecular formula C22H17ClN4O4 and a molecular weight of 436.86 g/mol. Its IUPAC name is dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate
PubChem CID168647805
Molecular FormulaC22H17ClN4O4
Molecular Weight436.86 g/mol
Exact Mass436.09
IUPAC Namedimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3nn(-c4ccc(Cl)cc4)nc3c2)C=CC=C1
InChIInChI=1S/C22H17ClN4O4/c1-30-21(28)17-5-3-4-12-26(20(17)22(29)31-2)16-10-11-18-19(13-16)25-27(24-18)15-8-6-14(23)7-9-15/h3-13H,1-2H3
InChIKeyXNEDKNXFRWIYMG-UHFFFAOYSA-N
XLogP3.56
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate
CID 168647656
dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647218
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate
CID 168647233
dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate
CID 168648446
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
CID 168647923
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate
CID 168648983
dimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate
CID 168648163
dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168646596
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647045
dimethyl 1-(4-chloro-3-propan-2-yloxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646843

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate (CID 168647805) is dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3nn(-c4ccc(Cl)cc4)nc3c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate?
The InChIKey is XNEDKNXFRWIYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O4/c1-30-21(28)17-5-3-4-12-26(20(17)22(29)31-2)16-10-11-18-19(13-16)25-27(24-18)15-8-6-14(23)7-9-15/h3-13H,1-2H3.
What are the key properties of dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate has a molecular weight of 436.86 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).