6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C31H44FNO2 — CID 123330990

IUPAC6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCCCCCCCN(C)CCCCCCC1=C(c2ccc(F)c(O)c2)CCCc2cc(O)ccc21
InChIInChI=1S/C31H44FNO2/c1-3-4-5-7-10-20-33(2)21-11-8-6-9-14-29-27(25-16-19-30(32)31(35)23-25)15-12-13-24-22-26(34)17-18-28(24)29/h16-19,22-23,34-35H,3-15,20-21H2,1-2H3
InChIKeySYGXNWHSRPQWPC-UHFFFAOYSA-N
MW481.70 g/mol
LogP8.34
Rot. Bonds14

About 6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 123330990) has the molecular formula C31H44FNO2 and a molecular weight of 481.70 g/mol. Its IUPAC name is 6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID123330990
Molecular FormulaC31H44FNO2
Molecular Weight481.70 g/mol
Exact Mass481.34
IUPAC Name6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCCCCCCCN(C)CCCCCCC1=C(c2ccc(F)c(O)c2)CCCc2cc(O)ccc21
InChIInChI=1S/C31H44FNO2/c1-3-4-5-7-10-20-33(2)21-11-8-6-9-14-29-27(25-16-19-30(32)31(35)23-25)15-12-13-24-22-26(34)17-18-28(24)29/h16-19,22-23,34-35H,3-15,20-21H2,1-2H3
InChIKeySYGXNWHSRPQWPC-UHFFFAOYSA-N
XLogP8.34
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.70
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol 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

Desvenlafaxine
CID 125017
Tapentadol
CID 9838022
Tapentadol Hydrochloride
CID 9838021
Desmetramadol
CID 9838803
7-hydroxy-2-(di-N-propylamino)tetralin
CID 1219
Skf 77434
CID 1241
Phenol, 3-(2-((2-phenylethyl)propylamino)ethyl)-, hydrochloride (1:1)
CID 114875
3-(2-((Dimethylamino)methyl)-1-hydroxycyclohexyl)phenol
CID 130829
(7S)-7-(Dipropylamino)-4-fluoro-5,6,7,8-tetrahydro-1-naphthalenol
CID 122187
Skf-75670
CID 173871
Rti-5989-25
CID 9840689
3-(N-propylpiperidin-4-yl)phenol
CID 12988959

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 123330990) is 6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CCCCCCCN(C)CCCCCCC1=C(c2ccc(F)c(O)c2)CCCc2cc(O)ccc21.
What is the InChIKey of 6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is SYGXNWHSRPQWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FNO2/c1-3-4-5-7-10-20-33(2)21-11-8-6-9-14-29-27(25-16-19-30(32)31(35)23-25)15-12-13-24-22-26(34)17-18-28(24)29/h16-19,22-23,34-35H,3-15,20-21H2,1-2H3.
What are the key properties of 6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 481.70 g/mol, XLogP of 8.34, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-hydroxyphenyl)-5-[6-[heptyl(methyl)amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 123330990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).