2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid

C18H15BrFNO6 — CID 168650334

IUPAC2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)cc(F)c(Br)c2C(=O)O)C=CC=C1
InChIInChI=1S/C18H15BrFNO6/c1-9-8-11(20)13(19)12(16(22)23)14(9)21-7-5-4-6-10(17(24)26-2)15(21)18(25)27-3/h4-8H,1-3H3,(H,22,23)
InChIKeyUBAKKVBPEMDDPF-UHFFFAOYSA-N
MW440.22 g/mol
LogP3.08
Rot. Bonds4

About 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid

2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid (PubChem CID 168650334) has the molecular formula C18H15BrFNO6 and a molecular weight of 440.22 g/mol. Its IUPAC name is 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid
PubChem CID168650334
Molecular FormulaC18H15BrFNO6
Molecular Weight440.22 g/mol
Exact Mass439.01
IUPAC Name2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)cc(F)c(Br)c2C(=O)O)C=CC=C1
InChIInChI=1S/C18H15BrFNO6/c1-9-8-11(20)13(19)12(16(22)23)14(9)21-7-5-4-6-10(17(24)26-2)15(21)18(25)27-3/h4-8H,1-3H3,(H,22,23)
InChIKeyUBAKKVBPEMDDPF-UHFFFAOYSA-N
XLogP3.08
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.22
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid with MolForge

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Related Compounds

dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
CID 168650322
dimethyl 1-(2,6-dibromo-3-chloro-4-fluorophenyl)azepine-2,3-dicarboxylate
CID 168650306
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid
CID 168650550
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-(6-bromo-2,4-dichloro-3-fluorophenyl)azepine-2,3-dicarboxylate
CID 168650130
dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate
CID 168646190
dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646275
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate
CID 168650059

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid?
The IUPAC name of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid (CID 168650334) is 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid?
The canonical SMILES for 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2c(C)cc(F)c(Br)c2C(=O)O)C=CC=C1.
What is the InChIKey of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid?
The InChIKey is UBAKKVBPEMDDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO6/c1-9-8-11(20)13(19)12(16(22)23)14(9)21-7-5-4-6-10(17(24)26-2)15(21)18(25)27-3/h4-8H,1-3H3,(H,22,23).
What are the key properties of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid?
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid has a molecular weight of 440.22 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 168650334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).