5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline

C23H26FN3 — CID 37385220

IUPAC5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline
SMILESCc1ccccc1CN1CCCN(Cc2ccc(F)c3cccnc23)CC1
InChIInChI=1S/C23H26FN3/c1-18-6-2-3-7-19(18)16-26-12-5-13-27(15-14-26)17-20-9-10-22(24)21-8-4-11-25-23(20)21/h2-4,6-11H,5,12-17H2,1H3
InChIKeyZNGBNYKYRXERNI-UHFFFAOYSA-N
MW363.48 g/mol
LogP4.39
Rot. Bonds4

About 5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline

5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline (PubChem CID 37385220) has the molecular formula C23H26FN3 and a molecular weight of 363.48 g/mol. Its IUPAC name is 5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline.

Molecular Properties

Compound Name5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline
PubChem CID37385220
Molecular FormulaC23H26FN3
Molecular Weight363.48 g/mol
Exact Mass363.21
IUPAC Name5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline
SMILESCc1ccccc1CN1CCCN(Cc2ccc(F)c3cccnc23)CC1
InChIInChI=1S/C23H26FN3/c1-18-6-2-3-7-19(18)16-26-12-5-13-27(15-14-26)17-20-9-10-22(24)21-8-4-11-25-23(20)21/h2-4,6-11H,5,12-17H2,1H3
InChIKeyZNGBNYKYRXERNI-UHFFFAOYSA-N
XLogP4.39
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 56812503
2-[(5-fluoroquinolin-8-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234559
1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone
CID 55680173
1-[1-[(5-fluoroquinolin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 63249000
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
1-[(5-fluoroquinolin-8-yl)methyl]-N-methylpyrrolidin-3-amine
CID 81493159
8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline
CID 86895318
4-[(5-fluoroquinolin-8-yl)methyl]-2-methylmorpholine
CID 42957454
(2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 98763722
(3S,4R)-1-[(5-fluoroquinolin-8-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120769922
1-[1-[(5-fluoroquinolin-8-yl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 63250206
[5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate
CID 5119641

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline?
The IUPAC name of 5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline (CID 37385220) is 5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline.
What is the SMILES notation for 5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline?
The canonical SMILES for 5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline is Cc1ccccc1CN1CCCN(Cc2ccc(F)c3cccnc23)CC1.
What is the InChIKey of 5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline?
The InChIKey is ZNGBNYKYRXERNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3/c1-18-6-2-3-7-19(18)16-26-12-5-13-27(15-14-26)17-20-9-10-22(24)21-8-4-11-25-23(20)21/h2-4,6-11H,5,12-17H2,1H3.
What are the key properties of 5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline?
5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline has a molecular weight of 363.48 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline is sourced from PubChem (CID 37385220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).