3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine

C21H26FNO — CID 155525754

IUPAC3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)CCN(CC(F)CCc1ccccc1)CC2
InChIInChI=1S/C21H26FNO/c1-24-21-10-8-18-11-13-23(14-12-19(18)15-21)16-20(22)9-7-17-5-3-2-4-6-17/h2-6,8,10,15,20H,7,9,11-14,16H2,1H3
InChIKeyQFDHJYYSLWOLRS-UHFFFAOYSA-N
MW327.44 g/mol
LogP4.07
Rot. Bonds6

About 3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine

3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 155525754) has the molecular formula C21H26FNO and a molecular weight of 327.44 g/mol. Its IUPAC name is 3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID155525754
Molecular FormulaC21H26FNO
Molecular Weight327.44 g/mol
Exact Mass327.20
IUPAC Name3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)CCN(CC(F)CCc1ccccc1)CC2
InChIInChI=1S/C21H26FNO/c1-24-21-10-8-18-11-13-23(14-12-19(18)15-21)16-20(22)9-7-17-5-3-2-4-6-17/h2-6,8,10,15,20H,7,9,11-14,16H2,1H3
InChIKeyQFDHJYYSLWOLRS-UHFFFAOYSA-N
XLogP4.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-methoxy-3-(2-phenylethyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 23331334
7-methoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 57042717
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
7-methoxy-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
CID 23331357
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 91841165
4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine
CID 110456823
3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol
CID 89053369
6-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 68537922
2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 18176535
2-[3-(4-methoxyphenyl)propyl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 82581602
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylacetamide
CID 99782007

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine (CID 155525754) is 3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine is COc1ccc2c(c1)CCN(CC(F)CCc1ccccc1)CC2.
What is the InChIKey of 3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is QFDHJYYSLWOLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO/c1-24-21-10-8-18-11-13-23(14-12-19(18)15-21)16-20(22)9-7-17-5-3-2-4-6-17/h2-6,8,10,15,20H,7,9,11-14,16H2,1H3.
What are the key properties of 3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine?
3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 327.44 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 155525754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).