4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid

C18H14F3NO6 — CID 168646387

IUPAC4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)O)cc2C(F)(F)F)C=CC=C1
InChIInChI=1S/C18H14F3NO6/c1-27-16(25)11-5-3-4-8-22(14(11)17(26)28-2)13-7-6-10(15(23)24)9-12(13)18(19,20)21/h3-9H,1-2H3,(H,23,24)
InChIKeyARVGZKBJSYGTJN-UHFFFAOYSA-N
MW397.31 g/mol
LogP2.89
Rot. Bonds4

About 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid

4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid (PubChem CID 168646387) has the molecular formula C18H14F3NO6 and a molecular weight of 397.31 g/mol. Its IUPAC name is 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
PubChem CID168646387
Molecular FormulaC18H14F3NO6
Molecular Weight397.31 g/mol
Exact Mass397.08
IUPAC Name4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)O)cc2C(F)(F)F)C=CC=C1
InChIInChI=1S/C18H14F3NO6/c1-27-16(25)11-5-3-4-8-22(14(11)17(26)28-2)13-7-6-10(15(23)24)9-12(13)18(19,20)21/h3-9H,1-2H3,(H,23,24)
InChIKeyARVGZKBJSYGTJN-UHFFFAOYSA-N
XLogP2.89
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid 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

3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 168646329
dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646235
dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664
dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647363
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
CID 168650683
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid
CID 168647970
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
dimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647687
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid
CID 168650550
dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646130

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid (CID 168646387) is 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)O)cc2C(F)(F)F)C=CC=C1.
What is the InChIKey of 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is ARVGZKBJSYGTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO6/c1-27-16(25)11-5-3-4-8-22(14(11)17(26)28-2)13-7-6-10(15(23)24)9-12(13)18(19,20)21/h3-9H,1-2H3,(H,23,24).
What are the key properties of 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid?
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 397.31 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 168646387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).