3-(7-bromo-6,8-dimethoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile

C18H14BrN3O3 — CID 10431083

IUPAC3-(7-bromo-6,8-dimethoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile
SMILESCOc1cc2c(c(OC)c1Br)C(c1cccc(C#N)c1)=NCC(=O)N2
InChIInChI=1S/C18H14BrN3O3/c1-24-13-7-12-15(18(25-2)16(13)19)17(21-9-14(23)22-12)11-5-3-4-10(6-11)8-20/h3-7H,9H2,1-2H3,(H,22,23)
InChIKeyPFGMGYYSHOJYSZ-UHFFFAOYSA-N
MW400.23 g/mol
LogP3.13
Rot. Bonds3

About 3-(7-bromo-6,8-dimethoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile

3-(7-bromo-6,8-dimethoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile (PubChem CID 10431083) has the molecular formula C18H14BrN3O3 and a molecular weight of 400.23 g/mol. Its IUPAC name is 3-(7-bromo-6,8-dimethoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile.

Molecular Properties

Compound Name3-(7-bromo-6,8-dimethoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile
PubChem CID10431083
Molecular FormulaC18H14BrN3O3
Molecular Weight400.23 g/mol
Exact Mass399.02
IUPAC Name3-(7-bromo-6,8-dimethoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile
SMILESCOc1cc2c(c(OC)c1Br)C(c1cccc(C#N)c1)=NCC(=O)N2
InChIInChI=1S/C18H14BrN3O3/c1-24-13-7-12-15(18(25-2)16(13)19)17(21-9-14(23)22-12)11-5-3-4-10(6-11)8-20/h3-7H,9H2,1-2H3,(H,22,23)
InChIKeyPFGMGYYSHOJYSZ-UHFFFAOYSA-N
XLogP3.13
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile
CID 69341975
3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile
CID 11246008
3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
CID 10474540
3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile
CID 50916854
3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
CID 11246900
3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
CID 11281470
7-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 118732616
7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 12522161
3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 18548842
3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224626
3-(5,6-dimethoxy-3-pyridinyl)benzonitrile
CID 90046523
3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile
CID 57478643

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-6,8-dimethoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile?
The IUPAC name of 3-(7-bromo-6,8-dimethoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile (CID 10431083) is 3-(7-bromo-6,8-dimethoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile.
What is the SMILES notation for 3-(7-bromo-6,8-dimethoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile?
The canonical SMILES for 3-(7-bromo-6,8-dimethoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile is COc1cc2c(c(OC)c1Br)C(c1cccc(C#N)c1)=NCC(=O)N2.
What is the InChIKey of 3-(7-bromo-6,8-dimethoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile?
The InChIKey is PFGMGYYSHOJYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3/c1-24-13-7-12-15(18(25-2)16(13)19)17(21-9-14(23)22-12)11-5-3-4-10(6-11)8-20/h3-7H,9H2,1-2H3,(H,22,23).
What are the key properties of 3-(7-bromo-6,8-dimethoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile?
3-(7-bromo-6,8-dimethoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile has a molecular weight of 400.23 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-6,8-dimethoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile is sourced from PubChem (CID 10431083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).