4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide

C18H13F3N2O2 — CID 122138652

IUPAC4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
SMILESN#Cc1cc(F)c(C(=O)NC2CCCOc3cc(F)ccc32)c(F)c1
InChIInChI=1S/C18H13F3N2O2/c19-11-3-4-12-15(2-1-5-25-16(12)8-11)23-18(24)17-13(20)6-10(9-22)7-14(17)21/h3-4,6-8,15H,1-2,5H2,(H,23,24)
InChIKeySCTSZVFYAUNYNO-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.62
Rot. Bonds2

About 4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide

4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide (PubChem CID 122138652) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide.

Molecular Properties

Compound Name4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
PubChem CID122138652
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
SMILESN#Cc1cc(F)c(C(=O)NC2CCCOc3cc(F)ccc32)c(F)c1
InChIInChI=1S/C18H13F3N2O2/c19-11-3-4-12-15(2-1-5-25-16(12)8-11)23-18(24)17-13(20)6-10(9-22)7-14(17)21/h3-4,6-8,15H,1-2,5H2,(H,23,24)
InChIKeySCTSZVFYAUNYNO-UHFFFAOYSA-N
XLogP3.62
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide?
The IUPAC name of 4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide (CID 122138652) is 4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide.
What is the SMILES notation for 4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide?
The canonical SMILES for 4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide is N#Cc1cc(F)c(C(=O)NC2CCCOc3cc(F)ccc32)c(F)c1.
What is the InChIKey of 4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide?
The InChIKey is SCTSZVFYAUNYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c19-11-3-4-12-15(2-1-5-25-16(12)8-11)23-18(24)17-13(20)6-10(9-22)7-14(17)21/h3-4,6-8,15H,1-2,5H2,(H,23,24).
What are the key properties of 4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide?
4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide has a molecular weight of 346.31 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide is sourced from PubChem (CID 122138652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).