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

C26H20F3N3O3 — CID 10367824

IUPAC3-[7,8-dimethoxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]benzonitrile
SMILESCOc1cc2c(cc1OC)N(Cc1cccc(C(F)(F)F)c1)C(=O)CN=C2c1cccc(C#N)c1
InChIInChI=1S/C26H20F3N3O3/c1-34-22-11-20-21(12-23(22)35-2)32(15-17-6-4-8-19(10-17)26(27,28)29)24(33)14-31-25(20)18-7-3-5-16(9-18)13-30/h3-12H,14-15H2,1-2H3
InChIKeyPQHUDYODVSXZSW-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.98
Rot. Bonds5

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

3-[7,8-dimethoxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]benzonitrile (PubChem CID 10367824) has the molecular formula C26H20F3N3O3 and a molecular weight of 479.46 g/mol. Its IUPAC name is 3-[7,8-dimethoxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[7,8-dimethoxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]benzonitrile
PubChem CID10367824
Molecular FormulaC26H20F3N3O3
Molecular Weight479.46 g/mol
Exact Mass479.15
IUPAC Name3-[7,8-dimethoxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]benzonitrile
SMILESCOc1cc2c(cc1OC)N(Cc1cccc(C(F)(F)F)c1)C(=O)CN=C2c1cccc(C#N)c1
InChIInChI=1S/C26H20F3N3O3/c1-34-22-11-20-21(12-23(22)35-2)32(15-17-6-4-8-19(10-17)26(27,28)29)24(33)14-31-25(20)18-7-3-5-16(9-18)13-30/h3-12H,14-15H2,1-2H3
InChIKeyPQHUDYODVSXZSW-UHFFFAOYSA-N
XLogP4.98
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7,8-dimethoxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The IUPAC name of 3-[7,8-dimethoxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]benzonitrile (CID 10367824) is 3-[7,8-dimethoxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]benzonitrile.
What is the SMILES notation for 3-[7,8-dimethoxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The canonical SMILES for 3-[7,8-dimethoxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]benzonitrile is COc1cc2c(cc1OC)N(Cc1cccc(C(F)(F)F)c1)C(=O)CN=C2c1cccc(C#N)c1.
What is the InChIKey of 3-[7,8-dimethoxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The InChIKey is PQHUDYODVSXZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O3/c1-34-22-11-20-21(12-23(22)35-2)32(15-17-6-4-8-19(10-17)26(27,28)29)24(33)14-31-25(20)18-7-3-5-16(9-18)13-30/h3-12H,14-15H2,1-2H3.
What are the key properties of 3-[7,8-dimethoxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]benzonitrile?
3-[7,8-dimethoxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]benzonitrile has a molecular weight of 479.46 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,8-dimethoxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]benzonitrile is sourced from PubChem (CID 10367824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).