dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate

C22H18FNO4 — CID 168649060

IUPACdimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3ccccc3)cc2F)C=CC=C1
InChIInChI=1S/C22H18FNO4/c1-27-21(25)17-10-6-7-13-24(20(17)22(26)28-2)19-12-11-16(14-18(19)23)15-8-4-3-5-9-15/h3-14H,1-2H3
InChIKeySUHBLVCWMDYYOQ-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.98
Rot. Bonds4

About dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168649060) has the molecular formula C22H18FNO4 and a molecular weight of 379.39 g/mol. Its IUPAC name is dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
PubChem CID168649060
Molecular FormulaC22H18FNO4
Molecular Weight379.39 g/mol
Exact Mass379.12
IUPAC Namedimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3ccccc3)cc2F)C=CC=C1
InChIInChI=1S/C22H18FNO4/c1-27-21(25)17-10-6-7-13-24(20(17)22(26)28-2)19-12-11-16(14-18(19)23)15-8-4-3-5-9-15/h3-14H,1-2H3
InChIKeySUHBLVCWMDYYOQ-UHFFFAOYSA-N
XLogP3.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-[2-(3,4-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647432
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate
CID 168650628
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid
CID 168646570
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
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]-4-fluorobenzoic acid
CID 168650550
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
CID 168650683

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate (CID 168649060) is dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3ccccc3)cc2F)C=CC=C1.
What is the InChIKey of dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is SUHBLVCWMDYYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO4/c1-27-21(25)17-10-6-7-13-24(20(17)22(26)28-2)19-12-11-16(14-18(19)23)15-8-4-3-5-9-15/h3-14H,1-2H3.
What are the key properties of dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 379.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).