4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C23H23N3O2 — CID 37279433

IUPAC4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)C3=Cc4ccccc4OC3)CC2)cc1
InChIInChI=1S/C23H23N3O2/c24-15-18-6-8-19(9-7-18)16-25-10-3-11-26(13-12-25)23(27)21-14-20-4-1-2-5-22(20)28-17-21/h1-2,4-9,14H,3,10-13,16-17H2
InChIKeyIHDBVBWWUCBXQE-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.07
Rot. Bonds3

About 4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 37279433) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID37279433
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)C3=Cc4ccccc4OC3)CC2)cc1
InChIInChI=1S/C23H23N3O2/c24-15-18-6-8-19(9-7-18)16-25-10-3-11-26(13-12-25)23(27)21-14-20-4-1-2-5-22(20)28-17-21/h1-2,4-9,14H,3,10-13,16-17H2
InChIKeyIHDBVBWWUCBXQE-UHFFFAOYSA-N
XLogP3.07
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2H-chromen-3-yl)methanone
CID 26810605
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2H-chromen-3-yl)methanone
CID 55395560
2H-chromen-3-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 39968046
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118771
4-[[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755711
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366
4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279594
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 31946147
2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753378

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 37279433) is 4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C(=O)C3=Cc4ccccc4OC3)CC2)cc1.
What is the InChIKey of 4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is IHDBVBWWUCBXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c24-15-18-6-8-19(9-7-18)16-25-10-3-11-26(13-12-25)23(27)21-14-20-4-1-2-5-22(20)28-17-21/h1-2,4-9,14H,3,10-13,16-17H2.
What are the key properties of 4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 373.46 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 37279433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).