N-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide

C32H45FN2O4 — CID 11584698

IUPACN-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide
SMILESCCCCNC(=O)CCCCCCCCCCOCC1Cc2ccc(O)cc2CN1C(=O)c1cccc(F)c1
InChIInChI=1S/C32H45FN2O4/c1-2-3-18-34-31(37)15-10-8-6-4-5-7-9-11-19-39-24-29-21-25-16-17-30(36)22-27(25)23-35(29)32(38)26-13-12-14-28(33)20-26/h12-14,16-17,20,22,29,36H,2-11,15,18-19,21,23-24H2,1H3,(H,34,37)
InChIKeyUXEUGTPIABGPSW-UHFFFAOYSA-N
MW540.72 g/mol
LogP6.54
Rot. Bonds17

About N-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide

N-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide (PubChem CID 11584698) has the molecular formula C32H45FN2O4 and a molecular weight of 540.72 g/mol. Its IUPAC name is N-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide.

Molecular Properties

Compound NameN-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide
PubChem CID11584698
Molecular FormulaC32H45FN2O4
Molecular Weight540.72 g/mol
Exact Mass540.34
IUPAC NameN-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide
SMILESCCCCNC(=O)CCCCCCCCCCOCC1Cc2ccc(O)cc2CN1C(=O)c1cccc(F)c1
InChIInChI=1S/C32H45FN2O4/c1-2-3-18-34-31(37)15-10-8-6-4-5-7-9-11-19-39-24-29-21-25-16-17-30(36)22-27(25)23-35(29)32(38)26-13-12-14-28(33)20-26/h12-14,16-17,20,22,29,36H,2-11,15,18-19,21,23-24H2,1H3,(H,34,37)
InChIKeyUXEUGTPIABGPSW-UHFFFAOYSA-N
XLogP6.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide 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 N-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide?
The IUPAC name of N-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide (CID 11584698) is N-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide.
What is the SMILES notation for N-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide?
The canonical SMILES for N-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide is CCCCNC(=O)CCCCCCCCCCOCC1Cc2ccc(O)cc2CN1C(=O)c1cccc(F)c1.
What is the InChIKey of N-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide?
The InChIKey is UXEUGTPIABGPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN2O4/c1-2-3-18-34-31(37)15-10-8-6-4-5-7-9-11-19-39-24-29-21-25-16-17-30(36)22-27(25)23-35(29)32(38)26-13-12-14-28(33)20-26/h12-14,16-17,20,22,29,36H,2-11,15,18-19,21,23-24H2,1H3,(H,34,37).
What are the key properties of N-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide?
N-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide has a molecular weight of 540.72 g/mol, XLogP of 6.54, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-11-[[2-(3-fluorobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide is sourced from PubChem (CID 11584698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).