4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C27H25N3O2 — CID 17492366

IUPAC4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H25N3O2/c28-19-21-11-13-22(14-12-21)20-29-15-6-16-30(18-17-29)27(32)25-10-5-4-9-24(25)26(31)23-7-2-1-3-8-23/h1-5,7-14H,6,15-18,20H2
InChIKeyBPPSKDHQKGGUCC-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.14
Rot. Bonds5

About 4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 17492366) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID17492366
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H25N3O2/c28-19-21-11-13-22(14-12-21)20-29-15-6-16-30(18-17-29)27(32)25-10-5-4-9-24(25)26(31)23-7-2-1-3-8-23/h1-5,7-14H,6,15-18,20H2
InChIKeyBPPSKDHQKGGUCC-UHFFFAOYSA-N
XLogP4.14
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 112813902
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55792009
4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277123
2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile
CID 38045798
4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279594
4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118771
4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 31946147
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
4-[[4-(2-chloroquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55821462

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 17492366) is 4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is BPPSKDHQKGGUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c28-19-21-11-13-22(14-12-21)20-29-15-6-16-30(18-17-29)27(32)25-10-5-4-9-24(25)26(31)23-7-2-1-3-8-23/h1-5,7-14H,6,15-18,20H2.
What are the key properties of 4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 423.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 17492366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).