3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol

C23H30FNO3 — CID 155530391

IUPAC3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESCOc1ccc2c(c1)CCN(CCCCc1ccccc1OCCF)CC2O
InChIInChI=1S/C23H30FNO3/c1-27-20-9-10-21-19(16-20)11-14-25(17-22(21)26)13-5-4-7-18-6-2-3-8-23(18)28-15-12-24/h2-3,6,8-10,16,22,26H,4-5,7,11-15,17H2,1H3
InChIKeyWWKADDBSBIUKOC-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.96
Rot. Bonds9

About 3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol

3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol (PubChem CID 155530391) has the molecular formula C23H30FNO3 and a molecular weight of 387.50 g/mol. Its IUPAC name is 3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol.

Molecular Properties

Compound Name3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
PubChem CID155530391
Molecular FormulaC23H30FNO3
Molecular Weight387.50 g/mol
Exact Mass387.22
IUPAC Name3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESCOc1ccc2c(c1)CCN(CCCCc1ccccc1OCCF)CC2O
InChIInChI=1S/C23H30FNO3/c1-27-20-9-10-21-19(16-20)11-14-25(17-22(21)26)13-5-4-7-18-6-2-3-8-23(18)28-15-12-24/h2-3,6,8-10,16,22,26H,4-5,7,11-15,17H2,1H3
InChIKeyWWKADDBSBIUKOC-UHFFFAOYSA-N
XLogP3.96
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol with MolForge

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Related Compounds

GlyTouCan:G28008NA
CID 10668211
2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 54765858
12-Methyl-9-oxa-12-azatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaen-6-ol
CID 11778580
3-(1-Methylethyl)-7-[(phenylmethyl)oxy]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 11572939
3-(2-Methylpropyl)-7-[(phenylmethyl)oxy]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 11630954
3-(Cyclopropylmethyl)-7-[(phenylmethyl)oxy]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 11709314
7-methoxy-3-(4-phenylbutyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-ol
CID 46845430
3-(4-Phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine-5,8-diol
CID 49832807
3-(4-Phenylbutyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 49832811
(+/-)-7-Benzyloxy-3-(3-phenoxypropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-1-ol
CID 49832814
3-[3-[2-(4-Fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 49832952
(+/-)-3-(3-Phenoxypropyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-1,7-diol
CID 49832956

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The IUPAC name of 3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol (CID 155530391) is 3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol.
What is the SMILES notation for 3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The canonical SMILES for 3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol is COc1ccc2c(c1)CCN(CCCCc1ccccc1OCCF)CC2O.
What is the InChIKey of 3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The InChIKey is WWKADDBSBIUKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO3/c1-27-20-9-10-21-19(16-20)11-14-25(17-22(21)26)13-5-4-7-18-6-2-3-8-23(18)28-15-12-24/h2-3,6,8-10,16,22,26H,4-5,7,11-15,17H2,1H3.
What are the key properties of 3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol has a molecular weight of 387.50 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-fluoroethoxy)phenyl]butyl]-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol is sourced from PubChem (CID 155530391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).