4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide

C22H21N2O3+ — CID 142450263

IUPAC4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide
SMILESCC([C+]=O)NC(=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C22H20N2O3/c1-16(15-25)23-21(26)12-13-22(27)24-14-19-8-3-2-6-17(19)10-11-18-7-4-5-9-20(18)24/h2-11,16H,12-14H2,1H3/p+1/b11-10-
InChIKeyKKPNCBJYXIUGBR-KHPPLWFESA-O
MW361.42 g/mol
LogP3.10
Rot. Bonds5

About 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide

4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide (PubChem CID 142450263) has the molecular formula C22H21N2O3+ and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide.

Molecular Properties

Compound Name4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide
PubChem CID142450263
Molecular FormulaC22H21N2O3+
Molecular Weight361.42 g/mol
Exact Mass361.15
IUPAC Name4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide
SMILESCC([C+]=O)NC(=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C22H20N2O3/c1-16(15-25)23-21(26)12-13-22(27)24-14-19-8-3-2-6-17(19)10-11-18-7-4-5-9-20(18)24/h2-11,16H,12-14H2,1H3/p+1/b11-10-
InChIKeyKKPNCBJYXIUGBR-KHPPLWFESA-O
XLogP3.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide?
The IUPAC name of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide (CID 142450263) is 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide.
What is the SMILES notation for 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide?
The canonical SMILES for 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide is CC([C+]=O)NC(=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21.
What is the InChIKey of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide?
The InChIKey is KKPNCBJYXIUGBR-KHPPLWFESA-O. The full InChI is InChI=1S/C22H20N2O3/c1-16(15-25)23-21(26)12-13-22(27)24-14-19-8-3-2-6-17(19)10-11-18-7-4-5-9-20(18)24/h2-11,16H,12-14H2,1H3/p+1/b11-10-.
What are the key properties of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide?
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide has a molecular weight of 361.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide is sourced from PubChem (CID 142450263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).