4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile

C21H26N4O2 — CID 159124826

IUPAC4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile
SMILESCC(=O)N1CCCN(C2CCC3(CC2)C(=O)Nc2ccc(C#N)cc23)CC1
InChIInChI=1S/C21H26N4O2/c1-15(26)24-9-2-10-25(12-11-24)17-5-7-21(8-6-17)18-13-16(14-22)3-4-19(18)23-20(21)27/h3-4,13,17H,2,5-12H2,1H3,(H,23,27)
InChIKeyBYXGBXFSYDQEPZ-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.24
Rot. Bonds1

About 4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile

4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile (PubChem CID 159124826) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile.

Molecular Properties

Compound Name4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile
PubChem CID159124826
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile
SMILESCC(=O)N1CCCN(C2CCC3(CC2)C(=O)Nc2ccc(C#N)cc23)CC1
InChIInChI=1S/C21H26N4O2/c1-15(26)24-9-2-10-25(12-11-24)17-5-7-21(8-6-17)18-13-16(14-22)3-4-19(18)23-20(21)27/h3-4,13,17H,2,5-12H2,1H3,(H,23,27)
InChIKeyBYXGBXFSYDQEPZ-UHFFFAOYSA-N
XLogP2.24
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile with MolForge

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Related Compounds

4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid
CID 166721147
4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one
CID 134431872
1'-(3,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 67280064
1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168997467
1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168998121
3,3-dimethyl-2-oxo-1H-indole-5-carbonitrile
CID 82490767
1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168997228
tert-butyl 5-cyano-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 170064238
ethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid
CID 166721034
N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-2-oxo-1H-indol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide
CID 118175329
N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide
CID 168997772
6-[6-(4-acetylpiperazin-1-yl)-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyridine-3-carbonitrile
CID 131670359

Frequently Asked Questions

What is the IUPAC name of 4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile?
The IUPAC name of 4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile (CID 159124826) is 4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile.
What is the SMILES notation for 4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile?
The canonical SMILES for 4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile is CC(=O)N1CCCN(C2CCC3(CC2)C(=O)Nc2ccc(C#N)cc23)CC1.
What is the InChIKey of 4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile?
The InChIKey is BYXGBXFSYDQEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15(26)24-9-2-10-25(12-11-24)17-5-7-21(8-6-17)18-13-16(14-22)3-4-19(18)23-20(21)27/h3-4,13,17H,2,5-12H2,1H3,(H,23,27).
What are the key properties of 4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile?
4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile has a molecular weight of 366.47 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile is sourced from PubChem (CID 159124826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).