benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate

C33H33N3O3 — CID 10324363

IUPACbenzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate
SMILESO=C(CN1CCCN(c2ccc3c4c(cccc24)C(=O)N3CCc2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C33H33N3O3/c37-31(39-24-26-11-5-2-6-12-26)23-34-18-8-19-35(22-21-34)29-15-16-30-32-27(29)13-7-14-28(32)33(38)36(30)20-17-25-9-3-1-4-10-25/h1-7,9-16H,8,17-24H2
InChIKeyIOIGHDGNCNLVLE-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.30
Rot. Bonds8

About benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate

benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate (PubChem CID 10324363) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate
PubChem CID10324363
Molecular FormulaC33H33N3O3
Molecular Weight519.65 g/mol
Exact Mass519.25
IUPAC Namebenzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate
SMILESO=C(CN1CCCN(c2ccc3c4c(cccc24)C(=O)N3CCc2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C33H33N3O3/c37-31(39-24-26-11-5-2-6-12-26)23-34-18-8-19-35(22-21-34)29-15-16-30-32-27(29)13-7-14-28(32)33(38)36(30)20-17-25-9-3-1-4-10-25/h1-7,9-16H,8,17-24H2
InChIKeyIOIGHDGNCNLVLE-UHFFFAOYSA-N
XLogP5.30
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate with MolForge

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Related Compounds

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
2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
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
1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one
CID 18757909
4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile
CID 10456648
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 134276516

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate?
The IUPAC name of benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate (CID 10324363) is benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate is O=C(CN1CCCN(c2ccc3c4c(cccc24)C(=O)N3CCc2ccccc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate?
The InChIKey is IOIGHDGNCNLVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O3/c37-31(39-24-26-11-5-2-6-12-26)23-34-18-8-19-35(22-21-34)29-15-16-30-32-27(29)13-7-14-28(32)33(38)36(30)20-17-25-9-3-1-4-10-25/h1-7,9-16H,8,17-24H2.
What are the key properties of benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate?
benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate has a molecular weight of 519.65 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 10324363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).