7-(6-chloro-3-ethyl-2-methylphenyl)-6-methylidene-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-1H-1,3-diazepin-2-one

C22H20ClF3N2O — CID 138483065

IUPAC7-(6-chloro-3-ethyl-2-methylphenyl)-6-methylidene-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-1H-1,3-diazepin-2-one
SMILESC=C1CC(c2ccc(C(F)(F)F)cc2)=NC(=O)NC1c1c(Cl)ccc(CC)c1C
InChIInChI=1S/C22H20ClF3N2O/c1-4-14-7-10-17(23)19(13(14)3)20-12(2)11-18(27-21(29)28-20)15-5-8-16(9-6-15)22(24,25)26/h5-10,20H,2,4,11H2,1,3H3,(H,28,29)
InChIKeyLYFOITGVFUQEKA-UHFFFAOYSA-N
MW420.86 g/mol
LogP6.43
Rot. Bonds3

About 7-(6-chloro-3-ethyl-2-methylphenyl)-6-methylidene-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-1H-1,3-diazepin-2-one

7-(6-chloro-3-ethyl-2-methylphenyl)-6-methylidene-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-1H-1,3-diazepin-2-one (PubChem CID 138483065) has the molecular formula C22H20ClF3N2O and a molecular weight of 420.86 g/mol. Its IUPAC name is 7-(6-chloro-3-ethyl-2-methylphenyl)-6-methylidene-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-1H-1,3-diazepin-2-one.

Molecular Properties

Compound Name7-(6-chloro-3-ethyl-2-methylphenyl)-6-methylidene-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-1H-1,3-diazepin-2-one
PubChem CID138483065
Molecular FormulaC22H20ClF3N2O
Molecular Weight420.86 g/mol
Exact Mass420.12
IUPAC Name7-(6-chloro-3-ethyl-2-methylphenyl)-6-methylidene-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-1H-1,3-diazepin-2-one
SMILESC=C1CC(c2ccc(C(F)(F)F)cc2)=NC(=O)NC1c1c(Cl)ccc(CC)c1C
InChIInChI=1S/C22H20ClF3N2O/c1-4-14-7-10-17(23)19(13(14)3)20-12(2)11-18(27-21(29)28-20)15-5-8-16(9-6-15)22(24,25)26/h5-10,20H,2,4,11H2,1,3H3,(H,28,29)
InChIKeyLYFOITGVFUQEKA-UHFFFAOYSA-N
XLogP6.43
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.86
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(6-chloro-3-ethyl-2-methylphenyl)-6-methylidene-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-1H-1,3-diazepin-2-one?
The IUPAC name of 7-(6-chloro-3-ethyl-2-methylphenyl)-6-methylidene-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-1H-1,3-diazepin-2-one (CID 138483065) is 7-(6-chloro-3-ethyl-2-methylphenyl)-6-methylidene-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-1H-1,3-diazepin-2-one.
What is the SMILES notation for 7-(6-chloro-3-ethyl-2-methylphenyl)-6-methylidene-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-1H-1,3-diazepin-2-one?
The canonical SMILES for 7-(6-chloro-3-ethyl-2-methylphenyl)-6-methylidene-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-1H-1,3-diazepin-2-one is C=C1CC(c2ccc(C(F)(F)F)cc2)=NC(=O)NC1c1c(Cl)ccc(CC)c1C.
What is the InChIKey of 7-(6-chloro-3-ethyl-2-methylphenyl)-6-methylidene-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-1H-1,3-diazepin-2-one?
The InChIKey is LYFOITGVFUQEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O/c1-4-14-7-10-17(23)19(13(14)3)20-12(2)11-18(27-21(29)28-20)15-5-8-16(9-6-15)22(24,25)26/h5-10,20H,2,4,11H2,1,3H3,(H,28,29).
What are the key properties of 7-(6-chloro-3-ethyl-2-methylphenyl)-6-methylidene-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-1H-1,3-diazepin-2-one?
7-(6-chloro-3-ethyl-2-methylphenyl)-6-methylidene-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-1H-1,3-diazepin-2-one has a molecular weight of 420.86 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-chloro-3-ethyl-2-methylphenyl)-6-methylidene-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-1H-1,3-diazepin-2-one is sourced from PubChem (CID 138483065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).