7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one

C20H23ClN2O5 — CID 163312786

IUPAC7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one
SMILESC[C@]1(O)CC2(CCN(C(=O)c3c[nH]c4cc(Cl)ccc4c3=O)CC2)OC[C@@H]1O
InChIInChI=1S/C20H23ClN2O5/c1-19(27)11-20(28-10-16(19)24)4-6-23(7-5-20)18(26)14-9-22-15-8-12(21)2-3-13(15)17(14)25/h2-3,8-9,16,24,27H,4-7,10-11H2,1H3,(H,22,25)/t16-,19-/m0/s1
InChIKeyOUYRJIZUQDXKAY-LPHOPBHVSA-N
MW406.87 g/mol
LogP1.69
Rot. Bonds1

About 7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one

7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one (PubChem CID 163312786) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is 7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one
PubChem CID163312786
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Name7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one
SMILESC[C@]1(O)CC2(CCN(C(=O)c3c[nH]c4cc(Cl)ccc4c3=O)CC2)OC[C@@H]1O
InChIInChI=1S/C20H23ClN2O5/c1-19(27)11-20(28-10-16(19)24)4-6-23(7-5-20)18(26)14-9-22-15-8-12(21)2-3-13(15)17(14)25/h2-3,8-9,16,24,27H,4-7,10-11H2,1H3,(H,22,25)/t16-,19-/m0/s1
InChIKeyOUYRJIZUQDXKAY-LPHOPBHVSA-N
XLogP1.69
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one
CID 91639767
7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid
CID 171317052
(3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 135113056
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 163315098
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone
CID 163311412
[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone
CID 59429643
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 165421120
3-[4-(aminomethyl)-4-hydroxypiperidine-1-carbonyl]-7-methoxy-1H-quinolin-4-one
CID 138001661
1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone
CID 163305287
7-chloro-4-oxo-1H-quinoline-3-carbonyl chloride
CID 54380984
7-chloro-3-[2-(1-methyltetrazol-5-yl)morpholine-4-carbonyl]-1H-quinolin-4-one
CID 163304992
N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172674318

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one?
The IUPAC name of 7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one (CID 163312786) is 7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one.
What is the SMILES notation for 7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one?
The canonical SMILES for 7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one is C[C@]1(O)CC2(CCN(C(=O)c3c[nH]c4cc(Cl)ccc4c3=O)CC2)OC[C@@H]1O.
What is the InChIKey of 7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one?
The InChIKey is OUYRJIZUQDXKAY-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-19(27)11-20(28-10-16(19)24)4-6-23(7-5-20)18(26)14-9-22-15-8-12(21)2-3-13(15)17(14)25/h2-3,8-9,16,24,27H,4-7,10-11H2,1H3,(H,22,25)/t16-,19-/m0/s1.
What are the key properties of 7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one?
7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one has a molecular weight of 406.87 g/mol, XLogP of 1.69, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one is sourced from PubChem (CID 163312786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).