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

C23H14F3N3O2 — CID 57478642

IUPAC3-[2-oxo-7-phenyl-8-(trifluoromethoxy)-1,3-dihydro-1,4-benzodiazepin-5-yl]benzonitrile
SMILESN#Cc1cccc(C2=NCC(=O)Nc3cc(OC(F)(F)F)c(-c4ccccc4)cc32)c1
InChIInChI=1S/C23H14F3N3O2/c24-23(25,26)31-20-11-19-18(10-17(20)15-6-2-1-3-7-15)22(28-13-21(30)29-19)16-8-4-5-14(9-16)12-27/h1-11H,13H2,(H,29,30)
InChIKeyQBCLPVIORAJPAK-UHFFFAOYSA-N
MW421.38 g/mol
LogP4.91
Rot. Bonds3

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

3-[2-oxo-7-phenyl-8-(trifluoromethoxy)-1,3-dihydro-1,4-benzodiazepin-5-yl]benzonitrile (PubChem CID 57478642) has the molecular formula C23H14F3N3O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 3-[2-oxo-7-phenyl-8-(trifluoromethoxy)-1,3-dihydro-1,4-benzodiazepin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-oxo-7-phenyl-8-(trifluoromethoxy)-1,3-dihydro-1,4-benzodiazepin-5-yl]benzonitrile
PubChem CID57478642
Molecular FormulaC23H14F3N3O2
Molecular Weight421.38 g/mol
Exact Mass421.10
IUPAC Name3-[2-oxo-7-phenyl-8-(trifluoromethoxy)-1,3-dihydro-1,4-benzodiazepin-5-yl]benzonitrile
SMILESN#Cc1cccc(C2=NCC(=O)Nc3cc(OC(F)(F)F)c(-c4ccccc4)cc32)c1
InChIInChI=1S/C23H14F3N3O2/c24-23(25,26)31-20-11-19-18(10-17(20)15-6-2-1-3-7-15)22(28-13-21(30)29-19)16-8-4-5-14(9-16)12-27/h1-11H,13H2,(H,29,30)
InChIKeyQBCLPVIORAJPAK-UHFFFAOYSA-N
XLogP4.91
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-7-phenyl-8-(trifluoromethoxy)-1,3-dihydro-1,4-benzodiazepin-5-yl]benzonitrile?
The IUPAC name of 3-[2-oxo-7-phenyl-8-(trifluoromethoxy)-1,3-dihydro-1,4-benzodiazepin-5-yl]benzonitrile (CID 57478642) is 3-[2-oxo-7-phenyl-8-(trifluoromethoxy)-1,3-dihydro-1,4-benzodiazepin-5-yl]benzonitrile.
What is the SMILES notation for 3-[2-oxo-7-phenyl-8-(trifluoromethoxy)-1,3-dihydro-1,4-benzodiazepin-5-yl]benzonitrile?
The canonical SMILES for 3-[2-oxo-7-phenyl-8-(trifluoromethoxy)-1,3-dihydro-1,4-benzodiazepin-5-yl]benzonitrile is N#Cc1cccc(C2=NCC(=O)Nc3cc(OC(F)(F)F)c(-c4ccccc4)cc32)c1.
What is the InChIKey of 3-[2-oxo-7-phenyl-8-(trifluoromethoxy)-1,3-dihydro-1,4-benzodiazepin-5-yl]benzonitrile?
The InChIKey is QBCLPVIORAJPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O2/c24-23(25,26)31-20-11-19-18(10-17(20)15-6-2-1-3-7-15)22(28-13-21(30)29-19)16-8-4-5-14(9-16)12-27/h1-11H,13H2,(H,29,30).
What are the key properties of 3-[2-oxo-7-phenyl-8-(trifluoromethoxy)-1,3-dihydro-1,4-benzodiazepin-5-yl]benzonitrile?
3-[2-oxo-7-phenyl-8-(trifluoromethoxy)-1,3-dihydro-1,4-benzodiazepin-5-yl]benzonitrile has a molecular weight of 421.38 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-7-phenyl-8-(trifluoromethoxy)-1,3-dihydro-1,4-benzodiazepin-5-yl]benzonitrile is sourced from PubChem (CID 57478642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).