iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate

C20H18INO3 — CID 135226666

IUPACiodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate
SMILESO=C(CCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)OI
InChIInChI=1S/C20H18INO3/c21-25-20(24)11-5-10-19(23)22-14-17-8-2-1-6-15(17)12-13-16-7-3-4-9-18(16)22/h1-4,6-9,12-13H,5,10-11,14H2/b13-12-
InChIKeyAEJAOLKVHYYYGY-SEYXRHQNSA-N
MW447.27 g/mol
LogP4.77
Rot. Bonds4

About iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate

iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate (PubChem CID 135226666) has the molecular formula C20H18INO3 and a molecular weight of 447.27 g/mol. Its IUPAC name is iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate.

Molecular Properties

Compound Nameiodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate
PubChem CID135226666
Molecular FormulaC20H18INO3
Molecular Weight447.27 g/mol
Exact Mass447.03
IUPAC Nameiodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate
SMILESO=C(CCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)OI
InChIInChI=1S/C20H18INO3/c21-25-20(24)11-5-10-19(23)22-14-17-8-2-1-6-15(17)12-13-16-7-3-4-9-18(16)22/h1-4,6-9,12-13H,5,10-11,14H2/b13-12-
InChIKeyAEJAOLKVHYYYGY-SEYXRHQNSA-N
XLogP4.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-5-oxohexanamide
CID 130283966
methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate
CID 166973642
N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide
CID 162620858
6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-(2-methylpropyl)-6-oxohexanamide
CID 170972321
1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one
CID 146395638
N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide
CID 171338263
5-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentanoic acid
CID 167035217
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
CID 155223537
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide
CID 142450263
(2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate
CID 163265499
2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid
CID 163632869
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide
CID 174249183

Frequently Asked Questions

What is the IUPAC name of iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate?
The IUPAC name of iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate (CID 135226666) is iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate.
What is the SMILES notation for iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate?
The canonical SMILES for iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate is O=C(CCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)OI.
What is the InChIKey of iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate?
The InChIKey is AEJAOLKVHYYYGY-SEYXRHQNSA-N. The full InChI is InChI=1S/C20H18INO3/c21-25-20(24)11-5-10-19(23)22-14-17-8-2-1-6-15(17)12-13-16-7-3-4-9-18(16)22/h1-4,6-9,12-13H,5,10-11,14H2/b13-12-.
What are the key properties of iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate?
iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate has a molecular weight of 447.27 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate is sourced from PubChem (CID 135226666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).