3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile

C27H23N3O3 — CID 69341975

IUPAC3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile
SMILESCC=CN1C(=O)CN=C(c2cccc(C#N)c2)c2c1cc(OC)c(-c1ccccc1)c2OC
InChIInChI=1S/C27H23N3O3/c1-4-13-30-21-15-22(32-2)24(19-10-6-5-7-11-19)27(33-3)25(21)26(29-17-23(30)31)20-12-8-9-18(14-20)16-28/h4-15H,17H2,1-3H3
InChIKeyBGPHKPUNWLIERE-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.96
Rot. Bonds5

About 3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile

3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile (PubChem CID 69341975) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile.

Molecular Properties

Compound Name3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile
PubChem CID69341975
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile
SMILESCC=CN1C(=O)CN=C(c2cccc(C#N)c2)c2c1cc(OC)c(-c1ccccc1)c2OC
InChIInChI=1S/C27H23N3O3/c1-4-13-30-21-15-22(32-2)24(19-10-6-5-7-11-19)27(33-3)25(21)26(29-17-23(30)31)20-12-8-9-18(14-20)16-28/h4-15H,17H2,1-3H3
InChIKeyBGPHKPUNWLIERE-UHFFFAOYSA-N
XLogP4.96
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile?
The IUPAC name of 3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile (CID 69341975) is 3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile.
What is the SMILES notation for 3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile?
The canonical SMILES for 3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile is CC=CN1C(=O)CN=C(c2cccc(C#N)c2)c2c1cc(OC)c(-c1ccccc1)c2OC.
What is the InChIKey of 3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile?
The InChIKey is BGPHKPUNWLIERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-4-13-30-21-15-22(32-2)24(19-10-6-5-7-11-19)27(33-3)25(21)26(29-17-23(30)31)20-12-8-9-18(14-20)16-28/h4-15H,17H2,1-3H3.
What are the key properties of 3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile?
3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile has a molecular weight of 437.50 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dimethoxy-2-oxo-7-phenyl-1-prop-1-enyl-3H-1,4-benzodiazepin-5-yl)benzonitrile is sourced from PubChem (CID 69341975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).