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

C24H17F6N3O — CID 22317892

IUPAC4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7,8-bis(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc(-c2cccc(C3=Nc4cc(C(F)(F)F)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIInChI=1S/C24H17F6N3O/c1-12-6-16(7-13(2)31-12)14-4-3-5-15(8-14)19-11-22(34)33-21-10-18(24(28,29)30)17(23(25,26)27)9-20(21)32-19/h3-10H,11H2,1-2H3,(H,33,34)
InChIKeyRDJDMZJABCQSJX-UHFFFAOYSA-N
MW477.41 g/mol
LogP6.87
Rot. Bonds2

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

4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7,8-bis(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317892) has the molecular formula C24H17F6N3O and a molecular weight of 477.41 g/mol. Its IUPAC name is 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7,8-bis(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7,8-bis(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317892
Molecular FormulaC24H17F6N3O
Molecular Weight477.41 g/mol
Exact Mass477.13
IUPAC Name4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7,8-bis(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc(-c2cccc(C3=Nc4cc(C(F)(F)F)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIInChI=1S/C24H17F6N3O/c1-12-6-16(7-13(2)31-12)14-4-3-5-15(8-14)19-11-22(34)33-21-10-18(24(28,29)30)17(23(25,26)27)9-20(21)32-19/h3-10H,11H2,1-2H3,(H,33,34)
InChIKeyRDJDMZJABCQSJX-UHFFFAOYSA-N
XLogP6.87
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.41
LogP ≤ 56.87
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]-7,8-bis(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7,8-bis(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317892) is 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7,8-bis(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7,8-bis(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7,8-bis(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc(-c2cccc(C3=Nc4cc(C(F)(F)F)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]-7,8-bis(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is RDJDMZJABCQSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N3O/c1-12-6-16(7-13(2)31-12)14-4-3-5-15(8-14)19-11-22(34)33-21-10-18(24(28,29)30)17(23(25,26)27)9-20(21)32-19/h3-10H,11H2,1-2H3,(H,33,34).
What are the key properties of 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7,8-bis(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7,8-bis(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 477.41 g/mol, XLogP of 6.87, 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]-7,8-bis(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).