(3S)-1-[8-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]-3-(hydroxymethyl)heptan-1-one

C24H25F2NO3 — CID 162187107

IUPAC(3S)-1-[8-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]-3-(hydroxymethyl)heptan-1-one
SMILESCCCC[C@H](CO)CC(=O)c1cnc2c(OCc3c(F)cccc3F)cccc2c1
InChIInChI=1S/C24H25F2NO3/c1-2-3-6-16(14-28)11-22(29)18-12-17-7-4-10-23(24(17)27-13-18)30-15-19-20(25)8-5-9-21(19)26/h4-5,7-10,12-13,16,28H,2-3,6,11,14-15H2,1H3/t16-/m0/s1
InChIKeyZPUKAKRXDCBJLS-INIZCTEOSA-N
MW413.46 g/mol
LogP5.46
Rot. Bonds10

About (3S)-1-[8-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]-3-(hydroxymethyl)heptan-1-one

(3S)-1-[8-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]-3-(hydroxymethyl)heptan-1-one (PubChem CID 162187107) has the molecular formula C24H25F2NO3 and a molecular weight of 413.46 g/mol. Its IUPAC name is (3S)-1-[8-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]-3-(hydroxymethyl)heptan-1-one.

Molecular Properties

Compound Name(3S)-1-[8-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]-3-(hydroxymethyl)heptan-1-one
PubChem CID162187107
Molecular FormulaC24H25F2NO3
Molecular Weight413.46 g/mol
Exact Mass413.18
IUPAC Name(3S)-1-[8-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]-3-(hydroxymethyl)heptan-1-one
SMILESCCCC[C@H](CO)CC(=O)c1cnc2c(OCc3c(F)cccc3F)cccc2c1
InChIInChI=1S/C24H25F2NO3/c1-2-3-6-16(14-28)11-22(29)18-12-17-7-4-10-23(24(17)27-13-18)30-15-19-20(25)8-5-9-21(19)26/h4-5,7-10,12-13,16,28H,2-3,6,11,14-15H2,1H3/t16-/m0/s1
InChIKeyZPUKAKRXDCBJLS-INIZCTEOSA-N
XLogP5.46
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(2,6-difluorophenyl)methoxy]quinoline-3-carboxylic acid
CID 118870240
(3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one
CID 159937344
(3S)-1-[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)hexan-1-one
CID 147859544
ethyl 8-fluoroquinoline-3-carboxylate
CID 15525332
ethyl 8-ethoxyquinoline-3-carboxylate
CID 122362443
1-(8-fluoroquinolin-3-yl)ethanone
CID 75355413
6-bromo-8-[(2,6-difluorophenyl)methoxy]-N-(1-hydroxyhexan-2-yl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 129268103
6-chloro-8-[(2,6-difluorophenyl)methoxy]-N-(1-hydroxyhexan-2-yl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 126636186
8-fluoro-N-(2-methylheptan-2-yl)quinoline-3-carboxamide
CID 155104955
8-[(2-chloro-6-fluorophenyl)methoxy]-N-[(2R)-1-hydroxyhexan-2-yl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 74222539
N-[(2R)-1-chlorohexan-2-yl]-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride
CID 118389643
4-[(2,6-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673935

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[8-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]-3-(hydroxymethyl)heptan-1-one?
The IUPAC name of (3S)-1-[8-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]-3-(hydroxymethyl)heptan-1-one (CID 162187107) is (3S)-1-[8-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]-3-(hydroxymethyl)heptan-1-one.
What is the SMILES notation for (3S)-1-[8-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]-3-(hydroxymethyl)heptan-1-one?
The canonical SMILES for (3S)-1-[8-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]-3-(hydroxymethyl)heptan-1-one is CCCC[C@H](CO)CC(=O)c1cnc2c(OCc3c(F)cccc3F)cccc2c1.
What is the InChIKey of (3S)-1-[8-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]-3-(hydroxymethyl)heptan-1-one?
The InChIKey is ZPUKAKRXDCBJLS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25F2NO3/c1-2-3-6-16(14-28)11-22(29)18-12-17-7-4-10-23(24(17)27-13-18)30-15-19-20(25)8-5-9-21(19)26/h4-5,7-10,12-13,16,28H,2-3,6,11,14-15H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-1-[8-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]-3-(hydroxymethyl)heptan-1-one?
(3S)-1-[8-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]-3-(hydroxymethyl)heptan-1-one has a molecular weight of 413.46 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[8-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]-3-(hydroxymethyl)heptan-1-one is sourced from PubChem (CID 162187107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).