4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C24H20F3N3O — CID 11158623

IUPAC4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIInChI=1S/C24H20F3N3O/c1-13-7-21-22(11-19(13)24(25,26)27)30-23(31)12-20(29-21)17-6-4-5-16(10-17)18-8-14(2)28-15(3)9-18/h4-11H,12H2,1-3H3,(H,30,31)
InChIKeyLYTVXCQQTLUEQR-UHFFFAOYSA-N
MW423.44 g/mol
LogP6.16
Rot. Bonds2

About 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 11158623) has the molecular formula C24H20F3N3O and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID11158623
Molecular FormulaC24H20F3N3O
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIInChI=1S/C24H20F3N3O/c1-13-7-21-22(11-19(13)24(25,26)27)30-23(31)12-20(29-21)17-6-4-5-16(10-17)18-8-14(2)28-15(3)9-18/h4-11H,12H2,1-3H3,(H,30,31)
InChIKeyLYTVXCQQTLUEQR-UHFFFAOYSA-N
XLogP6.16
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 11158623) is 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1.
What is the InChIKey of 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is LYTVXCQQTLUEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O/c1-13-7-21-22(11-19(13)24(25,26)27)30-23(31)12-20(29-21)17-6-4-5-16(10-17)18-8-14(2)28-15(3)9-18/h4-11H,12H2,1-3H3,(H,30,31).
What are the key properties of 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 423.44 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 11158623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).