5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C25H32F2N2O4 — CID 154386943

IUPAC5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESO=c1ccc2c([C@@H](O)CNCCCCCCOCCC3C=CC=CC3(F)F)ccc(O)c2[nH]1
InChIInChI=1S/C25H32F2N2O4/c26-25(27)13-4-3-7-18(25)12-16-33-15-6-2-1-5-14-28-17-22(31)19-8-10-21(30)24-20(19)9-11-23(32)29-24/h3-4,7-11,13,18,22,28,30-31H,1-2,5-6,12,14-17H2,(H,29,32)/t18?,22-/m0/s1
InChIKeyXIRWBTJPKJAREV-YSYXNDDBSA-N
MW462.54 g/mol
LogP4.20
Rot. Bonds13

About 5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 154386943) has the molecular formula C25H32F2N2O4 and a molecular weight of 462.54 g/mol. Its IUPAC name is 5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID154386943
Molecular FormulaC25H32F2N2O4
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Name5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESO=c1ccc2c([C@@H](O)CNCCCCCCOCCC3C=CC=CC3(F)F)ccc(O)c2[nH]1
InChIInChI=1S/C25H32F2N2O4/c26-25(27)13-4-3-7-18(25)12-16-33-15-6-2-1-5-14-28-17-22(31)19-8-10-21(30)24-20(19)9-11-23(32)29-24/h3-4,7-11,13,18,22,28,30-31H,1-2,5-6,12,14-17H2,(H,29,32)/t18?,22-/m0/s1
InChIKeyXIRWBTJPKJAREV-YSYXNDDBSA-N
XLogP4.20
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one with MolForge

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Related Compounds

5-[2-(decylamino)-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 91244472
5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 67455251
5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 122698474
3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide
CID 10075724
8-hydroxy-5-[1-hydroxy-2-(propylamino)ethyl]-1H-quinolin-2-one
CID 100988088
1-[3-[[2-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]ethyl-methylamino]methyl]phenyl]pyrimidine-2,4-dione
CID 24764742
bis(5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one);naphthalene-1,5-disulfinate
CID 25065408
8-hydroxy-5-[(1R)-1-hydroxy-2-(9-piperidin-1-ylnonylamino)ethyl]-1H-quinolin-2-one
CID 151406566
[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]urea
CID 91361078
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-thiophen-2-ylacetic acid
CID 175046836
5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 11751310

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 154386943) is 5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is O=c1ccc2c([C@@H](O)CNCCCCCCOCCC3C=CC=CC3(F)F)ccc(O)c2[nH]1.
What is the InChIKey of 5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is XIRWBTJPKJAREV-YSYXNDDBSA-N. The full InChI is InChI=1S/C25H32F2N2O4/c26-25(27)13-4-3-7-18(25)12-16-33-15-6-2-1-5-14-28-17-22(31)19-8-10-21(30)24-20(19)9-11-23(32)29-24/h3-4,7-11,13,18,22,28,30-31H,1-2,5-6,12,14-17H2,(H,29,32)/t18?,22-/m0/s1.
What are the key properties of 5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 462.54 g/mol, XLogP of 4.20, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 154386943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).