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

C24H20F3N3O2 — CID 22317620

IUPAC4-[3-[2-(methoxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCOCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIInChI=1S/C24H20F3N3O2/c1-14-8-21-22(11-19(14)24(25,26)27)30-23(31)12-20(29-21)17-5-3-4-15(9-17)16-6-7-28-18(10-16)13-32-2/h3-11H,12-13H2,1-2H3,(H,30,31)
InChIKeyPIGUWATYYUBANT-UHFFFAOYSA-N
MW439.44 g/mol
LogP5.69
Rot. Bonds4

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

4-[3-[2-(methoxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317620) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 4-[3-[2-(methoxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-[2-(methoxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317620
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name4-[3-[2-(methoxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCOCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIInChI=1S/C24H20F3N3O2/c1-14-8-21-22(11-19(14)24(25,26)27)30-23(31)12-20(29-21)17-5-3-4-15(9-17)16-6-7-28-18(10-16)13-32-2/h3-11H,12-13H2,1-2H3,(H,30,31)
InChIKeyPIGUWATYYUBANT-UHFFFAOYSA-N
XLogP5.69
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(methoxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-[2-(methoxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317620) is 4-[3-[2-(methoxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-[2-(methoxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-[2-(methoxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is COCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1.
What is the InChIKey of 4-[3-[2-(methoxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is PIGUWATYYUBANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c1-14-8-21-22(11-19(14)24(25,26)27)30-23(31)12-20(29-21)17-5-3-4-15(9-17)16-6-7-28-18(10-16)13-32-2/h3-11H,12-13H2,1-2H3,(H,30,31).
What are the key properties of 4-[3-[2-(methoxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-[2-(methoxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 439.44 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(methoxymethyl)-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).