5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine

C20H20FN3O — CID 25156855

IUPAC5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(Oc2ccccc2F)c2ccc(-c3cn[nH]c3)cc2C1
InChIInChI=1S/C20H20FN3O/c1-24-9-8-19(25-20-5-3-2-4-18(20)21)17-7-6-14(10-15(17)13-24)16-11-22-23-12-16/h2-7,10-12,19H,8-9,13H2,1H3,(H,22,23)
InChIKeyRHWCDBNEDLWFSL-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.17
Rot. Bonds3

About 5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine

5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 25156855) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID25156855
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(Oc2ccccc2F)c2ccc(-c3cn[nH]c3)cc2C1
InChIInChI=1S/C20H20FN3O/c1-24-9-8-19(25-20-5-3-2-4-18(20)21)17-7-6-14(10-15(17)13-24)16-11-22-23-12-16/h2-7,10-12,19H,8-9,13H2,1H3,(H,22,23)
InChIKeyRHWCDBNEDLWFSL-UHFFFAOYSA-N
XLogP4.17
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-fluorophenoxy)-2-methyl-8-(2H-pyridin-1-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 68501977
5-(2-methoxyphenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 68506660
2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 25156308
2-methyl-5-phenoxy-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 25156583
2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile
CID 68502466
[6-[5-(2-fluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-yl]methanol
CID 66964321
5-(2-fluorophenyl)-2-methyl-8-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepine
CID 66965105
[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-(1-piperidin-4-yl-1,3-dihydroisoindol-2-yl)methanone
CID 175941057
3-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)oxy]-5-(1H-pyrazol-4-yl)pyridin-2-amine
CID 11566258
[2-(2-fluorophenyl)pyrrolidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone
CID 178095115
2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536436
4-(4-fluoro-3-methylphenyl)-1H-pyrazole
CID 118018809

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine (CID 25156855) is 5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine is CN1CCC(Oc2ccccc2F)c2ccc(-c3cn[nH]c3)cc2C1.
What is the InChIKey of 5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is RHWCDBNEDLWFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-24-9-8-19(25-20-5-3-2-4-18(20)21)17-7-6-14(10-15(17)13-24)16-11-22-23-12-16/h2-7,10-12,19H,8-9,13H2,1H3,(H,22,23).
What are the key properties of 5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine?
5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 337.40 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 25156855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).