4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile

C28H30N4O2 — CID 10456648

IUPAC4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile
SMILESCOc1ccc(CN2C(=O)c3cccc4c(N5CCCN(CCCC#N)CC5)ccc2c34)cc1
InChIInChI=1S/C28H30N4O2/c1-34-22-10-8-21(9-11-22)20-32-26-13-12-25(23-6-4-7-24(27(23)26)28(32)33)31-17-5-16-30(18-19-31)15-3-2-14-29/h4,6-13H,2-3,5,15-20H2,1H3
InChIKeyPBCZCBOTOOLKKZ-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.82
Rot. Bonds7

About 4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile

4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile (PubChem CID 10456648) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile
PubChem CID10456648
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile
SMILESCOc1ccc(CN2C(=O)c3cccc4c(N5CCCN(CCCC#N)CC5)ccc2c34)cc1
InChIInChI=1S/C28H30N4O2/c1-34-22-10-8-21(9-11-22)20-32-26-13-12-25(23-6-4-7-24(27(23)26)28(32)33)31-17-5-16-30(18-19-31)15-3-2-14-29/h4,6-13H,2-3,5,15-20H2,1H3
InChIKeyPBCZCBOTOOLKKZ-UHFFFAOYSA-N
XLogP4.82
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile
CID 67819482
1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one
CID 10065681
6-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
CID 155194845
6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one
CID 18757984
1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one
CID 155195332
1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one
CID 10455885
6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one
CID 18758140
1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155516282
6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
CID 155194395
6-[[3-fluoro-4-[[4-[2-fluoro-4-(methyliminomethyl)phenyl]piperazin-1-yl]methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
CID 155207587
5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid
CID 168966645
6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione
CID 102440122

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile?
The IUPAC name of 4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile (CID 10456648) is 4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile?
The canonical SMILES for 4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile is COc1ccc(CN2C(=O)c3cccc4c(N5CCCN(CCCC#N)CC5)ccc2c34)cc1.
What is the InChIKey of 4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile?
The InChIKey is PBCZCBOTOOLKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-34-22-10-8-21(9-11-22)20-32-26-13-12-25(23-6-4-7-24(27(23)26)28(32)33)31-17-5-16-30(18-19-31)15-3-2-14-29/h4,6-13H,2-3,5,15-20H2,1H3.
What are the key properties of 4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile?
4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile has a molecular weight of 454.57 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile is sourced from PubChem (CID 10456648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).