4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile

C29H25N3O2 — CID 3830047

IUPAC4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)C2c1ccc(C#N)cc1
InChIInChI=1S/C29H25N3O2/c1-29(2)16-23-26(25(33)17-29)27(20-14-12-19(18-30)13-15-20)32(24-11-7-6-10-22(24)31-23)28(34)21-8-4-3-5-9-21/h3-15,27,31H,16-17H2,1-2H3
InChIKeyZDMMAPDMIUEIRU-UHFFFAOYSA-N
MW447.54 g/mol
LogP6.02
Rot. Bonds2

About 4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile

4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile (PubChem CID 3830047) has the molecular formula C29H25N3O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile
PubChem CID3830047
Molecular FormulaC29H25N3O2
Molecular Weight447.54 g/mol
Exact Mass447.19
IUPAC Name4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)C2c1ccc(C#N)cc1
InChIInChI=1S/C29H25N3O2/c1-29(2)16-23-26(25(33)17-29)27(20-14-12-19(18-30)13-15-20)32(24-11-7-6-10-22(24)31-23)28(34)21-8-4-3-5-9-21/h3-15,27,31H,16-17H2,1-2H3
InChIKeyZDMMAPDMIUEIRU-UHFFFAOYSA-N
XLogP6.02
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile?
The IUPAC name of 4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile (CID 3830047) is 4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile.
What is the SMILES notation for 4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile?
The canonical SMILES for 4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)C2c1ccc(C#N)cc1.
What is the InChIKey of 4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile?
The InChIKey is ZDMMAPDMIUEIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2/c1-29(2)16-23-26(25(33)17-29)27(20-14-12-19(18-30)13-15-20)32(24-11-7-6-10-22(24)31-23)28(34)21-8-4-3-5-9-21/h3-15,27,31H,16-17H2,1-2H3.
What are the key properties of 4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile?
4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile has a molecular weight of 447.54 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile is sourced from PubChem (CID 3830047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).