3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile

C24H16F3N3O2 — CID 57478643

IUPAC3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile
SMILESCN1C(=O)CN=C(c2cccc(C#N)c2)c2cc(-c3ccccc3)c(OC(F)(F)F)cc21
InChIInChI=1S/C24H16F3N3O2/c1-30-20-12-21(32-24(25,26)27)18(16-7-3-2-4-8-16)11-19(20)23(29-14-22(30)31)17-9-5-6-15(10-17)13-28/h2-12H,14H2,1H3
InChIKeyWKWJLCCWAAIJFI-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.94
Rot. Bonds3

About 3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile

3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile (PubChem CID 57478643) has the molecular formula C24H16F3N3O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile
PubChem CID57478643
Molecular FormulaC24H16F3N3O2
Molecular Weight435.41 g/mol
Exact Mass435.12
IUPAC Name3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile
SMILESCN1C(=O)CN=C(c2cccc(C#N)c2)c2cc(-c3ccccc3)c(OC(F)(F)F)cc21
InChIInChI=1S/C24H16F3N3O2/c1-30-20-12-21(32-24(25,26)27)18(16-7-3-2-4-8-16)11-19(20)23(29-14-22(30)31)17-9-5-6-15(10-17)13-28/h2-12H,14H2,1H3
InChIKeyWKWJLCCWAAIJFI-UHFFFAOYSA-N
XLogP4.94
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The IUPAC name of 3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile (CID 57478643) is 3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile.
What is the SMILES notation for 3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The canonical SMILES for 3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile is CN1C(=O)CN=C(c2cccc(C#N)c2)c2cc(-c3ccccc3)c(OC(F)(F)F)cc21.
What is the InChIKey of 3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The InChIKey is WKWJLCCWAAIJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O2/c1-30-20-12-21(32-24(25,26)27)18(16-7-3-2-4-8-16)11-19(20)23(29-14-22(30)31)17-9-5-6-15(10-17)13-28/h2-12H,14H2,1H3.
What are the key properties of 3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile?
3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile has a molecular weight of 435.41 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile is sourced from PubChem (CID 57478643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).