5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

C21H21Cl2F2N3O2 — CID 118904779

IUPAC5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESNC1(COc2ccc(F)c3c2CCC(=O)N3)CCN(c2cc(Cl)c(F)cc2Cl)CC1
InChIInChI=1S/C21H21Cl2F2N3O2/c22-13-10-17(14(23)9-16(13)25)28-7-5-21(26,6-8-28)11-30-18-3-2-15(24)20-12(18)1-4-19(29)27-20/h2-3,9-10H,1,4-8,11,26H2,(H,27,29)
InChIKeyYLAHKEAPLAMHLF-UHFFFAOYSA-N
MW456.32 g/mol
LogP4.53
Rot. Bonds4

About 5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118904779) has the molecular formula C21H21Cl2F2N3O2 and a molecular weight of 456.32 g/mol. Its IUPAC name is 5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID118904779
Molecular FormulaC21H21Cl2F2N3O2
Molecular Weight456.32 g/mol
Exact Mass455.10
IUPAC Name5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESNC1(COc2ccc(F)c3c2CCC(=O)N3)CCN(c2cc(Cl)c(F)cc2Cl)CC1
InChIInChI=1S/C21H21Cl2F2N3O2/c22-13-10-17(14(23)9-16(13)25)28-7-5-21(26,6-8-28)11-30-18-3-2-15(24)20-12(18)1-4-19(29)27-20/h2-3,9-10H,1,4-8,11,26H2,(H,27,29)
InChIKeyYLAHKEAPLAMHLF-UHFFFAOYSA-N
XLogP4.53
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904782
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-(2,3-dichlorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904206
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-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118903879
8-chloro-5-[[1-(2,4-difluoro-5-methoxyphenyl)-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904681
5-[[3-amino-1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904651
8-fluoro-5-[(4-hydroxy-1-phenylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118905031
5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904605
5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118905028
5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118903952
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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 118904779) is 5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is NC1(COc2ccc(F)c3c2CCC(=O)N3)CCN(c2cc(Cl)c(F)cc2Cl)CC1.
What is the InChIKey of 5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is YLAHKEAPLAMHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F2N3O2/c22-13-10-17(14(23)9-16(13)25)28-7-5-21(26,6-8-28)11-30-18-3-2-15(24)20-12(18)1-4-19(29)27-20/h2-3,9-10H,1,4-8,11,26H2,(H,27,29).
What are the key properties of 5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 456.32 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118904779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).