7-methyl-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C22H16F3N3O — CID 11474913

IUPAC7-methyl-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccncc3)c1)=N2
InChIInChI=1S/C22H16F3N3O/c1-13-9-19-20(11-17(13)22(23,24)25)28-21(29)12-18(27-19)16-4-2-3-15(10-16)14-5-7-26-8-6-14/h2-11H,12H2,1H3,(H,28,29)
InChIKeyZYGZDPKEZBLAHD-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.54
Rot. Bonds2

About 7-methyl-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-methyl-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 11474913) has the molecular formula C22H16F3N3O and a molecular weight of 395.38 g/mol. Its IUPAC name is 7-methyl-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-methyl-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID11474913
Molecular FormulaC22H16F3N3O
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name7-methyl-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccncc3)c1)=N2
InChIInChI=1S/C22H16F3N3O/c1-13-9-19-20(11-17(13)22(23,24)25)28-21(29)12-18(27-19)16-4-2-3-15(10-16)14-5-7-26-8-6-14/h2-11H,12H2,1H3,(H,28,29)
InChIKeyZYGZDPKEZBLAHD-UHFFFAOYSA-N
XLogP5.54
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-methyl-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 11474913) is 7-methyl-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-methyl-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-methyl-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccncc3)c1)=N2.
What is the InChIKey of 7-methyl-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is ZYGZDPKEZBLAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O/c1-13-9-19-20(11-17(13)22(23,24)25)28-21(29)12-18(27-19)16-4-2-3-15(10-16)14-5-7-26-8-6-14/h2-11H,12H2,1H3,(H,28,29).
What are the key properties of 7-methyl-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-methyl-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 395.38 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 11474913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).