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

C24H18ClN3O2 — CID 11281470

IUPAC3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
SMILESCOc1cc2c(cc1-c1cccc(Cl)c1)C(c1cccc(C#N)c1)=NCC(=O)N2C
InChIInChI=1S/C24H18ClN3O2/c1-28-21-12-22(30-2)19(16-6-4-8-18(25)10-16)11-20(21)24(27-14-23(28)29)17-7-3-5-15(9-17)13-26/h3-12H,14H2,1-2H3
InChIKeyYFFVHCHYMUUNJL-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.70
Rot. Bonds3

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

3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile (PubChem CID 11281470) has the molecular formula C24H18ClN3O2 and a molecular weight of 415.88 g/mol. Its IUPAC name is 3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
PubChem CID11281470
Molecular FormulaC24H18ClN3O2
Molecular Weight415.88 g/mol
Exact Mass415.11
IUPAC Name3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
SMILESCOc1cc2c(cc1-c1cccc(Cl)c1)C(c1cccc(C#N)c1)=NCC(=O)N2C
InChIInChI=1S/C24H18ClN3O2/c1-28-21-12-22(30-2)19(16-6-4-8-18(25)10-16)11-20(21)24(27-14-23(28)29)17-7-3-5-15(9-17)13-26/h3-12H,14H2,1-2H3
InChIKeyYFFVHCHYMUUNJL-UHFFFAOYSA-N
XLogP4.70
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The IUPAC name of 3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile (CID 11281470) is 3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile.
What is the SMILES notation for 3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The canonical SMILES for 3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile is COc1cc2c(cc1-c1cccc(Cl)c1)C(c1cccc(C#N)c1)=NCC(=O)N2C.
What is the InChIKey of 3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The InChIKey is YFFVHCHYMUUNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O2/c1-28-21-12-22(30-2)19(16-6-4-8-18(25)10-16)11-20(21)24(27-14-23(28)29)17-7-3-5-15(9-17)13-26/h3-12H,14H2,1-2H3.
What are the key properties of 3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile?
3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile has a molecular weight of 415.88 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile is sourced from PubChem (CID 11281470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).