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'}

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Related Compounds

1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one
CID 146395638
6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-(2-methylpropyl)-6-oxohexanamide
CID 170972321
N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-5-oxohexanamide
CID 130283966
5-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentanoic acid
CID 167035217
methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate
CID 166973642
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
CID 155223537
3-[[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]methoxy]butanoic acid
CID 155305892
2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid
CID 163632869
N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide
CID 171338263
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide
CID 174249183
iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate
CID 135226666
(2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 126693667

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).