(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

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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).