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

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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).