7-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-1-methylquinolin-2-one

C19H21ClN2O4S — CID 3244867

IUPAC7-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-1-methylquinolin-2-one
SMILESCn1c(=O)cc(SCC(=O)N2CCC3(CC2)OCCO3)c2ccc(Cl)cc21
InChIInChI=1S/C19H21ClN2O4S/c1-21-15-10-13(20)2-3-14(15)16(11-17(21)23)27-12-18(24)22-6-4-19(5-7-22)25-8-9-26-19/h2-3,10-11H,4-9,12H2,1H3
InChIKeyTXEYQNNFSKRBJV-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.65
Rot. Bonds3

About 7-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-1-methylquinolin-2-one

7-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-1-methylquinolin-2-one (PubChem CID 3244867) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 7-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-1-methylquinolin-2-one.

Molecular Properties

Compound Name7-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-1-methylquinolin-2-one
PubChem CID3244867
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name7-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-1-methylquinolin-2-one
SMILESCn1c(=O)cc(SCC(=O)N2CCC3(CC2)OCCO3)c2ccc(Cl)cc21
InChIInChI=1S/C19H21ClN2O4S/c1-21-15-10-13(20)2-3-14(15)16(11-17(21)23)27-12-18(24)22-6-4-19(5-7-22)25-8-9-26-19/h2-3,10-11H,4-9,12H2,1H3
InChIKeyTXEYQNNFSKRBJV-UHFFFAOYSA-N
XLogP2.65
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-1-methylquinolin-2-one?
The IUPAC name of 7-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-1-methylquinolin-2-one (CID 3244867) is 7-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-1-methylquinolin-2-one.
What is the SMILES notation for 7-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-1-methylquinolin-2-one?
The canonical SMILES for 7-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-1-methylquinolin-2-one is Cn1c(=O)cc(SCC(=O)N2CCC3(CC2)OCCO3)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-1-methylquinolin-2-one?
The InChIKey is TXEYQNNFSKRBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-21-15-10-13(20)2-3-14(15)16(11-17(21)23)27-12-18(24)22-6-4-19(5-7-22)25-8-9-26-19/h2-3,10-11H,4-9,12H2,1H3.
What are the key properties of 7-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-1-methylquinolin-2-one?
7-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-1-methylquinolin-2-one has a molecular weight of 408.91 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-1-methylquinolin-2-one is sourced from PubChem (CID 3244867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).