2-tert-butyl-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

C25H23Cl2NO2 — CID 11743950

IUPAC2-tert-butyl-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)C(C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1CO2
InChIInChI=1S/C25H23Cl2NO2/c1-25(2,3)16-11-12-21-18(13-16)22(17-8-5-4-7-15(17)14-30-21)24(29)28-23-19(26)9-6-10-20(23)27/h4-13,22H,14H2,1-3H3,(H,28,29)
InChIKeyFCWKKHQFMBQCEL-UHFFFAOYSA-N
MW440.37 g/mol
LogP6.95
Rot. Bonds2

About 2-tert-butyl-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

2-tert-butyl-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 11743950) has the molecular formula C25H23Cl2NO2 and a molecular weight of 440.37 g/mol. Its IUPAC name is 2-tert-butyl-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID11743950
Molecular FormulaC25H23Cl2NO2
Molecular Weight440.37 g/mol
Exact Mass439.11
IUPAC Name2-tert-butyl-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)C(C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1CO2
InChIInChI=1S/C25H23Cl2NO2/c1-25(2,3)16-11-12-21-18(13-16)22(17-8-5-4-7-15(17)14-30-21)24(29)28-23-19(26)9-6-10-20(23)27/h4-13,22H,14H2,1-3H3,(H,28,29)
InChIKeyFCWKKHQFMBQCEL-UHFFFAOYSA-N
XLogP6.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of 2-tert-butyl-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 11743950) is 2-tert-butyl-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for 2-tert-butyl-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is CC(C)(C)c1ccc2c(c1)C(C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1CO2.
What is the InChIKey of 2-tert-butyl-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is FCWKKHQFMBQCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO2/c1-25(2,3)16-11-12-21-18(13-16)22(17-8-5-4-7-15(17)14-30-21)24(29)28-23-19(26)9-6-10-20(23)27/h4-13,22H,14H2,1-3H3,(H,28,29).
What are the key properties of 2-tert-butyl-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
2-tert-butyl-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 440.37 g/mol, XLogP of 6.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(2,6-dichlorophenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 11743950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).