1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one

C29H33N3O — CID 10455885

IUPAC1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3c(N4CCCN(CCc5ccccc5)CC4)ccc(c23)N1CC1CCC1
InChIInChI=1S/C29H33N3O/c33-29-25-12-5-11-24-26(13-14-27(28(24)25)32(29)21-23-9-4-10-23)31-17-6-16-30(19-20-31)18-15-22-7-2-1-3-8-22/h1-3,5,7-8,11-14,23H,4,6,9-10,15-21H2
InChIKeyVKWQHLXHIMVTAP-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.35
Rot. Bonds6

About 1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one

1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one (PubChem CID 10455885) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one
PubChem CID10455885
Molecular FormulaC29H33N3O
Molecular Weight439.60 g/mol
Exact Mass439.26
IUPAC Name1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3c(N4CCCN(CCc5ccccc5)CC4)ccc(c23)N1CC1CCC1
InChIInChI=1S/C29H33N3O/c33-29-25-12-5-11-24-26(13-14-27(28(24)25)32(29)21-23-9-4-10-23)31-17-6-16-30(19-20-31)18-15-22-7-2-1-3-8-22/h1-3,5,7-8,11-14,23H,4,6,9-10,15-21H2
InChIKeyVKWQHLXHIMVTAP-UHFFFAOYSA-N
XLogP5.35
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one with MolForge

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Related Compounds

6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one
CID 18758140
benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate
CID 10324363
2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734
1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one
CID 10065681
6-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-1-prop-2-enylbenzo[cd]indol-2-one
CID 18757984
6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 171716666
3-pentyl-7-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
CID 18757999
4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile
CID 10456648
7-(4-butyl-1,4-diazepan-1-yl)-3-(2-phenylethyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
CID 18758185
5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one
CID 18757893
1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one
CID 18757909
2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride
CID 172857623

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one?
The IUPAC name of 1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one (CID 10455885) is 1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one?
The canonical SMILES for 1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one is O=C1c2cccc3c(N4CCCN(CCc5ccccc5)CC4)ccc(c23)N1CC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one?
The InChIKey is VKWQHLXHIMVTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O/c33-29-25-12-5-11-24-26(13-14-27(28(24)25)32(29)21-23-9-4-10-23)31-17-6-16-30(19-20-31)18-15-22-7-2-1-3-8-22/h1-3,5,7-8,11-14,23H,4,6,9-10,15-21H2.
What are the key properties of 1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one?
1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one has a molecular weight of 439.60 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]benzo[cd]indol-2-one is sourced from PubChem (CID 10455885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).