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

C24H20F3N3O2 — CID 11442010

IUPAC7-ethoxy-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C)c3)c1)=N2
InChIInChI=1S/C24H20F3N3O2/c1-3-32-22-12-21-20(11-18(22)24(25,26)27)30-23(31)13-19(29-21)17-6-4-5-15(10-17)16-7-8-28-14(2)9-16/h4-12H,3,13H2,1-2H3,(H,30,31)
InChIKeyXXIAOXVQWLJIRI-UHFFFAOYSA-N
MW439.44 g/mol
LogP5.94
Rot. Bonds4

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

7-ethoxy-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 11442010) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 7-ethoxy-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-ethoxy-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID11442010
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name7-ethoxy-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C)c3)c1)=N2
InChIInChI=1S/C24H20F3N3O2/c1-3-32-22-12-21-20(11-18(22)24(25,26)27)30-23(31)13-19(29-21)17-6-4-5-15(10-17)16-7-8-28-14(2)9-16/h4-12H,3,13H2,1-2H3,(H,30,31)
InChIKeyXXIAOXVQWLJIRI-UHFFFAOYSA-N
XLogP5.94
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 ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

7-Ethoxy-4-(3-pyridin-4-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 11235624
7-Ethoxy-4-(3-[1,2,3]triazol-1-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 18548862
7-Methoxy-4-(3-[1,2,3]triazol-1-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 18548910
4-(3-(6-methoxypyridin-3-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22317744
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[3-methoxy-4-(2-methylpyridin-4-yl)phenyl]propanamide
CID 42638432
N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 44511358
7-ethoxy-6-pyridin-3-yl-3,4-dihydro-1H-quinolin-2-one
CID 58255415
US9663529, Example I-9
CID 90466675
US9663529, Example I-6
CID 90467701
US9663529, Example I-62
CID 121363957
N-[4-methyl-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 127043947
Chmfl-kit-110
CID 127043948

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-ethoxy-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 11442010) is 7-ethoxy-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-ethoxy-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-ethoxy-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C)c3)c1)=N2.
What is the InChIKey of 7-ethoxy-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is XXIAOXVQWLJIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c1-3-32-22-12-21-20(11-18(22)24(25,26)27)30-23(31)13-19(29-21)17-6-4-5-15(10-17)16-7-8-28-14(2)9-16/h4-12H,3,13H2,1-2H3,(H,30,31).
What are the key properties of 7-ethoxy-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-ethoxy-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 439.44 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 11442010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).