(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one

C25H24ClFN2O3 — CID 155127567

IUPAC(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one
SMILESC[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1)C(=O)N1CCCC2(COC2)C1
InChIInChI=1S/C25H24ClFN2O3/c1-16(24(30)29-10-2-8-25(13-29)14-31-15-25)32-18-4-6-21-19(7-9-28-23(21)12-18)20-5-3-17(27)11-22(20)26/h3-7,9,11-12,16H,2,8,10,13-15H2,1H3/t16-/m1/s1
InChIKeyOEXVZCVKBAXHKM-MRXNPFEDSA-N
MW454.93 g/mol
LogP5.10
Rot. Bonds4

About (2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one

(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one (PubChem CID 155127567) has the molecular formula C25H24ClFN2O3 and a molecular weight of 454.93 g/mol. Its IUPAC name is (2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one
PubChem CID155127567
Molecular FormulaC25H24ClFN2O3
Molecular Weight454.93 g/mol
Exact Mass454.15
IUPAC Name(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one
SMILESC[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1)C(=O)N1CCCC2(COC2)C1
InChIInChI=1S/C25H24ClFN2O3/c1-16(24(30)29-10-2-8-25(13-29)14-31-15-25)32-18-4-6-21-19(7-9-28-23(21)12-18)20-5-3-17(27)11-22(20)26/h3-7,9,11-12,16H,2,8,10,13-15H2,1H3/t16-/m1/s1
InChIKeyOEXVZCVKBAXHKM-MRXNPFEDSA-N
XLogP5.10
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.93
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 155127340
methyl (3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 155141126
2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one
CID 155127807
[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid
CID 164782115
2-[4-(2,6-dichloro-4-fluorophenyl)quinolin-7-yl]oxy-1-piperidin-1-ylpropan-1-one
CID 155694760
2-[4-(2,6-dichloro-4-fluorophenyl)quinolin-7-yl]oxy-1-piperidin-1-ylpropan-1-one;formic acid
CID 155694759
ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate
CID 155141286
(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-N-methyl-N-propan-2-ylpropanamide
CID 155127486
2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-[(1R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
CID 155127499
(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-N-pyridin-4-ylpropanamide
CID 155127650
(3S)-1-[(2R)-2-[4-(2,6-dichloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 155127770
[(3S)-1-[(2R)-2-[4-(4-fluoro-2-methylphenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid
CID 155694793

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one?
The IUPAC name of (2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one (CID 155127567) is (2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one?
The canonical SMILES for (2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one is C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1)C(=O)N1CCCC2(COC2)C1.
What is the InChIKey of (2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one?
The InChIKey is OEXVZCVKBAXHKM-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24ClFN2O3/c1-16(24(30)29-10-2-8-25(13-29)14-31-15-25)32-18-4-6-21-19(7-9-28-23(21)12-18)20-5-3-17(27)11-22(20)26/h3-7,9,11-12,16H,2,8,10,13-15H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one?
(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one has a molecular weight of 454.93 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(2-oxa-8-azaspiro[3.5]nonan-8-yl)propan-1-one is sourced from PubChem (CID 155127567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).