10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide

C18H20ClFN2O3S — CID 166278989

IUPAC10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide
SMILESO=S1(=O)CCC2(CCN(c3ccc4c(Cl)ccnc4c3F)CCO2)CC1
InChIInChI=1S/C18H20ClFN2O3S/c19-14-3-7-21-17-13(14)1-2-15(16(17)20)22-8-4-18(25-10-9-22)5-11-26(23,24)12-6-18/h1-3,7H,4-6,8-12H2
InChIKeyOVVGICLEDVXLHH-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.20
Rot. Bonds1

About 10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide

10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide (PubChem CID 166278989) has the molecular formula C18H20ClFN2O3S and a molecular weight of 398.89 g/mol. Its IUPAC name is 10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide.

Molecular Properties

Compound Name10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide
PubChem CID166278989
Molecular FormulaC18H20ClFN2O3S
Molecular Weight398.89 g/mol
Exact Mass398.09
IUPAC Name10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide
SMILESO=S1(=O)CCC2(CCN(c3ccc4c(Cl)ccnc4c3F)CCO2)CC1
InChIInChI=1S/C18H20ClFN2O3S/c19-14-3-7-21-17-13(14)1-2-15(16(17)20)22-8-4-18(25-10-9-22)5-11-26(23,24)12-6-18/h1-3,7H,4-6,8-12H2
InChIKeyOVVGICLEDVXLHH-UHFFFAOYSA-N
XLogP3.20
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide?
The IUPAC name of 10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide (CID 166278989) is 10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide.
What is the SMILES notation for 10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide?
The canonical SMILES for 10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide is O=S1(=O)CCC2(CCN(c3ccc4c(Cl)ccnc4c3F)CCO2)CC1.
What is the InChIKey of 10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide?
The InChIKey is OVVGICLEDVXLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S/c19-14-3-7-21-17-13(14)1-2-15(16(17)20)22-8-4-18(25-10-9-22)5-11-26(23,24)12-6-18/h1-3,7H,4-6,8-12H2.
What are the key properties of 10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide?
10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide has a molecular weight of 398.89 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chloro-8-fluoroquinolin-7-yl)-7-oxa-3λ6-thia-10-azaspiro[5.6]dodecane 3,3-dioxide is sourced from PubChem (CID 166278989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).