(2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol

C18H24FN3O — CID 98763722

IUPAC(2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN(Cc2ccc(F)c3cccnc23)C[C@@H]1C
InChIInChI=1S/C18H24FN3O/c1-13-10-21(8-9-22(13)11-14(2)23)12-15-5-6-17(19)16-4-3-7-20-18(15)16/h3-7,13-14,23H,8-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyBZKVNKBTUICIPW-KBPBESRZSA-N
MW317.41 g/mol
LogP2.26
Rot. Bonds4

About (2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol

(2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol (PubChem CID 98763722) has the molecular formula C18H24FN3O and a molecular weight of 317.41 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol
PubChem CID98763722
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name(2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN(Cc2ccc(F)c3cccnc23)C[C@@H]1C
InChIInChI=1S/C18H24FN3O/c1-13-10-21(8-9-22(13)11-14(2)23)12-15-5-6-17(19)16-4-3-7-20-18(15)16/h3-7,13-14,23H,8-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyBZKVNKBTUICIPW-KBPBESRZSA-N
XLogP2.26
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

4-[(5-fluoroquinolin-8-yl)methyl]-2-methylmorpholine
CID 42957454
1-[(5-fluoroquinolin-8-yl)methyl]-N-methylpyrrolidin-3-amine
CID 81493159
3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 100838927
2-[(5-fluoroquinolin-8-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234559
3-[[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 56812503
5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline
CID 37385220
1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone
CID 55680173
(2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 124778972
1-[1-[(5-fluoroquinolin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 63249000
1-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpiperazin-1-yl]propan-2-ol
CID 56778731
(2S)-1-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol
CID 124776706
8-[(5-fluoroquinolin-8-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63770132

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol (CID 98763722) is (2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol is C[C@H](O)CN1CCN(Cc2ccc(F)c3cccnc23)C[C@@H]1C.
What is the InChIKey of (2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol?
The InChIKey is BZKVNKBTUICIPW-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-13-10-21(8-9-22(13)11-14(2)23)12-15-5-6-17(19)16-4-3-7-20-18(15)16/h3-7,13-14,23H,8-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol?
(2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol has a molecular weight of 317.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 98763722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).