8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one

C24H29F2N3O3 — CID 118903947

IUPAC8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)Oc1ccc(N2CCC(O)(CNc3ccc(F)c4c3CCC(=O)N4)CC2)c(F)c1
InChIInChI=1S/C24H29F2N3O3/c1-15(2)32-16-3-7-21(19(26)13-16)29-11-9-24(31,10-12-29)14-27-20-6-5-18(25)23-17(20)4-8-22(30)28-23/h3,5-7,13,15,27,31H,4,8-12,14H2,1-2H3,(H,28,30)
InChIKeyJCONHCVDAGGLTN-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.08
Rot. Bonds6

About 8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one

8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118903947) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is 8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID118903947
Molecular FormulaC24H29F2N3O3
Molecular Weight445.51 g/mol
Exact Mass445.22
IUPAC Name8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)Oc1ccc(N2CCC(O)(CNc3ccc(F)c4c3CCC(=O)N4)CC2)c(F)c1
InChIInChI=1S/C24H29F2N3O3/c1-15(2)32-16-3-7-21(19(26)13-16)29-11-9-24(31,10-12-29)14-27-20-6-5-18(25)23-17(20)4-8-22(30)28-23/h3,5-7,13,15,27,31H,4,8-12,14H2,1-2H3,(H,28,30)
InChIKeyJCONHCVDAGGLTN-UHFFFAOYSA-N
XLogP4.08
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.08
H-Bond Donors ≤ 53
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-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904170
8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118903879
5-[[1-(4-bromo-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-7-fluoro-8-methyl-3,4-dihydro-1H-quinolin-2-one
CID 118904348
5-[[1-(2,3-dichlorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904206
8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118904117
7-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904788
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
tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
CID 156506261
1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid
CID 118905119
4-[(4-propan-2-yloxyanilino)methyl]piperidin-4-ol
CID 95470994

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one (CID 118903947) is 8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one is CC(C)Oc1ccc(N2CCC(O)(CNc3ccc(F)c4c3CCC(=O)N4)CC2)c(F)c1.
What is the InChIKey of 8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is JCONHCVDAGGLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-15(2)32-16-3-7-21(19(26)13-16)29-11-9-24(31,10-12-29)14-27-20-6-5-18(25)23-17(20)4-8-22(30)28-23/h3,5-7,13,15,27,31H,4,8-12,14H2,1-2H3,(H,28,30).
What are the key properties of 8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one?
8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 445.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118903947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).