4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile

C25H26N4O — CID 55720896

IUPAC4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3cccc4c5c([nH]c34)CCCC5)CC2)cc1
InChIInChI=1S/C25H26N4O/c26-17-18-9-11-19(12-10-18)28-13-4-14-29(16-15-28)25(30)22-7-3-6-21-20-5-1-2-8-23(20)27-24(21)22/h3,6-7,9-12,27H,1-2,4-5,8,13-16H2
InChIKeyINJBWDWWOACRDE-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.27
Rot. Bonds2

About 4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile

4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55720896) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID55720896
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3cccc4c5c([nH]c34)CCCC5)CC2)cc1
InChIInChI=1S/C25H26N4O/c26-17-18-9-11-19(12-10-18)28-13-4-14-29(16-15-28)25(30)22-7-3-6-21-20-5-1-2-8-23(20)27-24(21)22/h3,6-7,9-12,27H,1-2,4-5,8,13-16H2
InChIKeyINJBWDWWOACRDE-UHFFFAOYSA-N
XLogP4.27
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[4-(2-chlorophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
CID 37253115
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908
4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839777
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
CID 46581675
4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720990
4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55839656
4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720795
4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715944
4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720732
3-ethyl-8-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70761535
[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
CID 90651430
6,7,8,9-tetrahydro-5H-carbazol-1-yl-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 146090949

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile (CID 55720896) is 4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)c3cccc4c5c([nH]c34)CCCC5)CC2)cc1.
What is the InChIKey of 4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is INJBWDWWOACRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c26-17-18-9-11-19(12-10-18)28-13-4-14-29(16-15-28)25(30)22-7-3-6-21-20-5-1-2-8-23(20)27-24(21)22/h3,6-7,9-12,27H,1-2,4-5,8,13-16H2.
What are the key properties of 4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 398.51 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55720896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).