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

C23H18F3N3O2 — CID 22317744

IUPAC4-[3-(6-methoxy-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCOc1ccc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cn1
InChIInChI=1S/C23H18F3N3O2/c1-13-8-19-20(10-17(13)23(24,25)26)29-21(30)11-18(28-19)15-5-3-4-14(9-15)16-6-7-22(31-2)27-12-16/h3-10,12H,11H2,1-2H3,(H,29,30)
InChIKeyLICCHTBTXHADRS-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.55
Rot. Bonds3

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

4-[3-(6-methoxy-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317744) has the molecular formula C23H18F3N3O2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 4-[3-(6-methoxy-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-(6-methoxy-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317744
Molecular FormulaC23H18F3N3O2
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC Name4-[3-(6-methoxy-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCOc1ccc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cn1
InChIInChI=1S/C23H18F3N3O2/c1-13-8-19-20(10-17(13)23(24,25)26)29-21(30)11-18(28-19)15-5-3-4-14(9-15)16-6-7-22(31-2)27-12-16/h3-10,12H,11H2,1-2H3,(H,29,30)
InChIKeyLICCHTBTXHADRS-UHFFFAOYSA-N
XLogP5.55
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-methoxy-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-(6-methoxy-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317744) is 4-[3-(6-methoxy-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-(6-methoxy-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-(6-methoxy-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is COc1ccc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cn1.
What is the InChIKey of 4-[3-(6-methoxy-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is LICCHTBTXHADRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2/c1-13-8-19-20(10-17(13)23(24,25)26)29-21(30)11-18(28-19)15-5-3-4-14(9-15)16-6-7-22(31-2)27-12-16/h3-10,12H,11H2,1-2H3,(H,29,30).
What are the key properties of 4-[3-(6-methoxy-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-(6-methoxy-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 425.41 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-methoxy-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).