azepan-1-yl-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl]methanone

C26H21Cl2F2NO3 — CID 22475056

IUPACazepan-1-yl-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl]methanone
SMILESO=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCCCCC1
InChIInChI=1S/C26H21Cl2F2NO3/c27-17-7-10-20(21(28)13-17)26(16-5-8-18(29)9-6-16)33-23-14-19(22(30)15-24(23)34-26)25(32)31-11-3-1-2-4-12-31/h5-10,13-15H,1-4,11-12H2
InChIKeyKBQCOIJEIANYMM-UHFFFAOYSA-N
MW504.36 g/mol
LogP6.96
Rot. Bonds3

About azepan-1-yl-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl]methanone

azepan-1-yl-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl]methanone (PubChem CID 22475056) has the molecular formula C26H21Cl2F2NO3 and a molecular weight of 504.36 g/mol. Its IUPAC name is azepan-1-yl-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl]methanone
PubChem CID22475056
Molecular FormulaC26H21Cl2F2NO3
Molecular Weight504.36 g/mol
Exact Mass503.09
IUPAC Nameazepan-1-yl-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl]methanone
SMILESO=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCCCCC1
InChIInChI=1S/C26H21Cl2F2NO3/c27-17-7-10-20(21(28)13-17)26(16-5-8-18(29)9-6-16)33-23-14-19(22(30)15-24(23)34-26)25(32)31-11-3-1-2-4-12-31/h5-10,13-15H,1-4,11-12H2
InChIKeyKBQCOIJEIANYMM-UHFFFAOYSA-N
XLogP6.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.36
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl]methanone (CID 22475056) is azepan-1-yl-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl]methanone is O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl]methanone?
The InChIKey is KBQCOIJEIANYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F2NO3/c27-17-7-10-20(21(28)13-17)26(16-5-8-18(29)9-6-16)33-23-14-19(22(30)15-24(23)34-26)25(32)31-11-3-1-2-4-12-31/h5-10,13-15H,1-4,11-12H2.
What are the key properties of azepan-1-yl-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl]methanone?
azepan-1-yl-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl]methanone has a molecular weight of 504.36 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl]methanone is sourced from PubChem (CID 22475056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).