8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one

C23H25F3N2O4 — CID 118903879

IUPAC8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OCC3(O)CCN(c4ccc(OCCF)cc4F)CC3)ccc(F)c2N1
InChIInChI=1S/C23H25F3N2O4/c24-9-12-31-15-1-4-19(18(26)13-15)28-10-7-23(30,8-11-28)14-32-20-5-3-17(25)22-16(20)2-6-21(29)27-22/h1,3-5,13,30H,2,6-12,14H2,(H,27,29)
InChIKeyBAEKLEAWVLYRCC-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.61
Rot. Bonds7

About 8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one

8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118903879) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID118903879
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OCC3(O)CCN(c4ccc(OCCF)cc4F)CC3)ccc(F)c2N1
InChIInChI=1S/C23H25F3N2O4/c24-9-12-31-15-1-4-19(18(26)13-15)28-10-7-23(30,8-11-28)14-32-20-5-3-17(25)22-16(20)2-6-21(29)27-22/h1,3-5,13,30H,2,6-12,14H2,(H,27,29)
InChIKeyBAEKLEAWVLYRCC-UHFFFAOYSA-N
XLogP3.61
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(2,3-dichlorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904206
8-fluoro-5-[(4-hydroxy-1-phenylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118905031
5-[[(3R,4S)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904965
8-chloro-5-[[1-(2,4-difluoro-5-methoxyphenyl)-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904681
5-[[1-(4-bromo-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-7-fluoro-8-methyl-3,4-dihydro-1H-quinolin-2-one
CID 118904348
8-fluoro-5-[(4-hydroxy-1-quinolin-2-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904868
8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one
CID 118903947
7-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904788
1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid
CID 118905119
5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904170
8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904412
5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904779

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one (CID 118903879) is 8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(OCC3(O)CCN(c4ccc(OCCF)cc4F)CC3)ccc(F)c2N1.
What is the InChIKey of 8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is BAEKLEAWVLYRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c24-9-12-31-15-1-4-19(18(26)13-15)28-10-7-23(30,8-11-28)14-32-20-5-3-17(25)22-16(20)2-6-21(29)27-22/h1,3-5,13,30H,2,6-12,14H2,(H,27,29).
What are the key properties of 8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 450.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118903879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).