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

C22H17Cl2NO2 — CID 10023756

IUPACN-(2,6-dichlorophenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCc1ccc2c(c1)C(C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1CO2
InChIInChI=1S/C22H17Cl2NO2/c1-13-9-10-19-16(11-13)20(15-6-3-2-5-14(15)12-27-19)22(26)25-21-17(23)7-4-8-18(21)24/h2-11,20H,12H2,1H3,(H,25,26)
InChIKeyMLLJJZXYXVESFQ-UHFFFAOYSA-N
MW398.29 g/mol
LogP5.96
Rot. Bonds2

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

N-(2,6-dichlorophenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 10023756) has the molecular formula C22H17Cl2NO2 and a molecular weight of 398.29 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID10023756
Molecular FormulaC22H17Cl2NO2
Molecular Weight398.29 g/mol
Exact Mass397.06
IUPAC NameN-(2,6-dichlorophenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCc1ccc2c(c1)C(C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1CO2
InChIInChI=1S/C22H17Cl2NO2/c1-13-9-10-19-16(11-13)20(15-6-3-2-5-14(15)12-27-19)22(26)25-21-17(23)7-4-8-18(21)24/h2-11,20H,12H2,1H3,(H,25,26)
InChIKeyMLLJJZXYXVESFQ-UHFFFAOYSA-N
XLogP5.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of N-(2,6-dichlorophenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 10023756) is N-(2,6-dichlorophenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is Cc1ccc2c(c1)C(C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1CO2.
What is the InChIKey of N-(2,6-dichlorophenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is MLLJJZXYXVESFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO2/c1-13-9-10-19-16(11-13)20(15-6-3-2-5-14(15)12-27-19)22(26)25-21-17(23)7-4-8-18(21)24/h2-11,20H,12H2,1H3,(H,25,26).
What are the key properties of N-(2,6-dichlorophenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
N-(2,6-dichlorophenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 398.29 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 10023756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).