3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one

C21H25FN2O3 — CID 163828931

IUPAC3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one
SMILESC#Cc1c(N2CCC(C)(OC)CC2)c2cc(C(C)(C)O)cc(F)c2[nH]c1=O
InChIInChI=1S/C21H25FN2O3/c1-6-14-18(24-9-7-21(4,27-5)8-10-24)15-11-13(20(2,3)26)12-16(22)17(15)23-19(14)25/h1,11-12,26H,7-10H2,2-5H3,(H,23,25)
InChIKeyLADMOJUCHUQOLR-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.88
Rot. Bonds3

About 3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one

3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one (PubChem CID 163828931) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one.

Molecular Properties

Compound Name3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one
PubChem CID163828931
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one
SMILESC#Cc1c(N2CCC(C)(OC)CC2)c2cc(C(C)(C)O)cc(F)c2[nH]c1=O
InChIInChI=1S/C21H25FN2O3/c1-6-14-18(24-9-7-21(4,27-5)8-10-24)15-11-13(20(2,3)26)12-16(22)17(15)23-19(14)25/h1,11-12,26H,7-10H2,2-5H3,(H,23,25)
InChIKeyLADMOJUCHUQOLR-UHFFFAOYSA-N
XLogP2.88
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one?
The IUPAC name of 3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one (CID 163828931) is 3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one.
What is the SMILES notation for 3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one?
The canonical SMILES for 3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one is C#Cc1c(N2CCC(C)(OC)CC2)c2cc(C(C)(C)O)cc(F)c2[nH]c1=O.
What is the InChIKey of 3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one?
The InChIKey is LADMOJUCHUQOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-6-14-18(24-9-7-21(4,27-5)8-10-24)15-11-13(20(2,3)26)12-16(22)17(15)23-19(14)25/h1,11-12,26H,7-10H2,2-5H3,(H,23,25).
What are the key properties of 3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one?
3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one has a molecular weight of 372.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-8-fluoro-6-(2-hydroxypropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one is sourced from PubChem (CID 163828931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).