dimethyl 1-[2-(4-fluorophenyl)phenyl]azepine-2,3-dicarboxylate

C22H18FNO4 — CID 168647049

IUPACdimethyl 1-[2-(4-fluorophenyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2-c2ccc(F)cc2)C=CC=C1
InChIInChI=1S/C22H18FNO4/c1-27-21(25)18-8-5-6-14-24(20(18)22(26)28-2)19-9-4-3-7-17(19)15-10-12-16(23)13-11-15/h3-14H,1-2H3
InChIKeyKMOVOSYCUZHPBO-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.98
Rot. Bonds4

About dimethyl 1-[2-(4-fluorophenyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-(4-fluorophenyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647049) has the molecular formula C22H18FNO4 and a molecular weight of 379.39 g/mol. Its IUPAC name is dimethyl 1-[2-(4-fluorophenyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(4-fluorophenyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647049
Molecular FormulaC22H18FNO4
Molecular Weight379.39 g/mol
Exact Mass379.12
IUPAC Namedimethyl 1-[2-(4-fluorophenyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2-c2ccc(F)cc2)C=CC=C1
InChIInChI=1S/C22H18FNO4/c1-27-21(25)18-8-5-6-14-24(20(18)22(26)28-2)19-9-4-3-7-17(19)15-10-12-16(23)13-11-15/h3-14H,1-2H3
InChIKeyKMOVOSYCUZHPBO-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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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(4-fluorophenyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(4-fluorophenyl)phenyl]azepine-2,3-dicarboxylate (CID 168647049) is dimethyl 1-[2-(4-fluorophenyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(4-fluorophenyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(4-fluorophenyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2-c2ccc(F)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-(4-fluorophenyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is KMOVOSYCUZHPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO4/c1-27-21(25)18-8-5-6-14-24(20(18)22(26)28-2)19-9-4-3-7-17(19)15-10-12-16(23)13-11-15/h3-14H,1-2H3.
What are the key properties of dimethyl 1-[2-(4-fluorophenyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(4-fluorophenyl)phenyl]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-(4-fluorophenyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).