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

C24H18FN3O2 — CID 11418134

IUPAC3-[7-(4-fluorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
SMILESCOc1cc2c(cc1-c1ccc(F)cc1)C(c1cccc(C#N)c1)=NCC(=O)N2C
InChIInChI=1S/C24H18FN3O2/c1-28-21-12-22(30-2)19(16-6-8-18(25)9-7-16)11-20(21)24(27-14-23(28)29)17-5-3-4-15(10-17)13-26/h3-12H,14H2,1-2H3
InChIKeyWVMXVGQLRSVYAT-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.19
Rot. Bonds3

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

3-[7-(4-fluorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile (PubChem CID 11418134) has the molecular formula C24H18FN3O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-[7-(4-fluorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-(4-fluorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
PubChem CID11418134
Molecular FormulaC24H18FN3O2
Molecular Weight399.43 g/mol
Exact Mass399.14
IUPAC Name3-[7-(4-fluorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
SMILESCOc1cc2c(cc1-c1ccc(F)cc1)C(c1cccc(C#N)c1)=NCC(=O)N2C
InChIInChI=1S/C24H18FN3O2/c1-28-21-12-22(30-2)19(16-6-8-18(25)9-7-16)11-20(21)24(27-14-23(28)29)17-5-3-4-15(10-17)13-26/h3-12H,14H2,1-2H3
InChIKeyWVMXVGQLRSVYAT-UHFFFAOYSA-N
XLogP4.19
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ND7001
CID 11418136
2-[3-[1-[(4-fluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
CID 53495002
2-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
CID 70695720
US11419874, Example 2
CID 57478656
(3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-methyl-1,4-benzodiazepin-2-one
CID 139233884
(3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one
CID 139233894
5-(4-fluorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
CID 9945301
1-Benzyl-5-[3-(trifluoromethyl)phenyl]-7,8-dimethoxy-1,3-dihydro-1,4-benzodiazepin-2-one
CID 10072657
3-[7,8-dimethoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]benzonitrile
CID 10345033
3-[7,8-dimethoxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]benzonitrile
CID 10367824
3-[7-(4-fluorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 11247070
1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one
CID 11327337

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-fluorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The IUPAC name of 3-[7-(4-fluorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile (CID 11418134) is 3-[7-(4-fluorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile.
What is the SMILES notation for 3-[7-(4-fluorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The canonical SMILES for 3-[7-(4-fluorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile is COc1cc2c(cc1-c1ccc(F)cc1)C(c1cccc(C#N)c1)=NCC(=O)N2C.
What is the InChIKey of 3-[7-(4-fluorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The InChIKey is WVMXVGQLRSVYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O2/c1-28-21-12-22(30-2)19(16-6-8-18(25)9-7-16)11-20(21)24(27-14-23(28)29)17-5-3-4-15(10-17)13-26/h3-12H,14H2,1-2H3.
What are the key properties of 3-[7-(4-fluorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile?
3-[7-(4-fluorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile has a molecular weight of 399.43 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-fluorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile is sourced from PubChem (CID 11418134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).