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

C17H14FNO6 — CID 168650550

IUPAC2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2C(=O)O)C=CC=C1
InChIInChI=1S/C17H14FNO6/c1-24-16(22)12-5-3-4-8-19(14(12)17(23)25-2)13-9-10(18)6-7-11(13)15(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeyLUWPHHJOTZOHGE-UHFFFAOYSA-N
MW347.30 g/mol
LogP2.01
Rot. Bonds4

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

2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid (PubChem CID 168650550) has the molecular formula C17H14FNO6 and a molecular weight of 347.30 g/mol. Its IUPAC name is 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid
PubChem CID168650550
Molecular FormulaC17H14FNO6
Molecular Weight347.30 g/mol
Exact Mass347.08
IUPAC Name2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2C(=O)O)C=CC=C1
InChIInChI=1S/C17H14FNO6/c1-24-16(22)12-5-3-4-8-19(14(12)17(23)25-2)13-9-10(18)6-7-11(13)15(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeyLUWPHHJOTZOHGE-UHFFFAOYSA-N
XLogP2.01
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
CID 168650683
dimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate
CID 168648529
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid
CID 168646570
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168650129
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid
CID 168650334
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168646387
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid?
The IUPAC name of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid (CID 168650550) is 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2C(=O)O)C=CC=C1.
What is the InChIKey of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid?
The InChIKey is LUWPHHJOTZOHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO6/c1-24-16(22)12-5-3-4-8-19(14(12)17(23)25-2)13-9-10(18)6-7-11(13)15(20)21/h3-9H,1-2H3,(H,20,21).
What are the key properties of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid?
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid has a molecular weight of 347.30 g/mol, XLogP of 2.01, 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]-4-fluorobenzoic acid is sourced from PubChem (CID 168650550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).