methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate

C20H20N2O3 — CID 166973642

IUPACmethyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C20H20N2O3/c1-25-20(24)21-13-12-19(23)22-14-17-8-3-2-6-15(17)10-11-16-7-4-5-9-18(16)22/h2-11H,12-14H2,1H3,(H,21,24)/b11-10-
InChIKeyUOWSPTIWQVCSRX-KHPPLWFESA-N
MW336.39 g/mol
LogP3.45
Rot. Bonds3

About methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate

methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate (PubChem CID 166973642) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate
PubChem CID166973642
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C20H20N2O3/c1-25-20(24)21-13-12-19(23)22-14-17-8-3-2-6-15(17)10-11-16-7-4-5-9-18(16)22/h2-11H,12-14H2,1H3,(H,21,24)/b11-10-
InChIKeyUOWSPTIWQVCSRX-KHPPLWFESA-N
XLogP3.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

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
N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-5-oxohexanamide
CID 130283966
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
CID 155223537
iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate
CID 135226666
3-[[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]methoxy]butanoic acid
CID 155305892
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide
CID 174249183
N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide
CID 162620858
5-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentanoic acid
CID 167035217
6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-(2-methylpropyl)-6-oxohexanamide
CID 170972321
[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-[(2S)-1-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonylamino]-1-oxohexan-2-yl]carbamate
CID 170972296
2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid
CID 163632869

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate?
The IUPAC name of methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate (CID 166973642) is methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate?
The canonical SMILES for methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate is COC(=O)NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21.
What is the InChIKey of methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate?
The InChIKey is UOWSPTIWQVCSRX-KHPPLWFESA-N. The full InChI is InChI=1S/C20H20N2O3/c1-25-20(24)21-13-12-19(23)22-14-17-8-3-2-6-15(17)10-11-16-7-4-5-9-18(16)22/h2-11H,12-14H2,1H3,(H,21,24)/b11-10-.
What are the key properties of methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate?
methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate has a molecular weight of 336.39 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 166973642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).