[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C22H26F2N4O5S — CID 142581550

IUPAC[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C22H26F2N4O5S/c1-34(30,31)28-8-6-27(7-9-28)21(29)16-14-25-19-13-18(24)17(23)12-15(19)20(16)26-4-2-22(3-5-26)32-10-11-33-22/h12-14H,2-11H2,1H3
InChIKeyVSQYHLPFVNNWFU-UHFFFAOYSA-N
MW496.54 g/mol
LogP1.57
Rot. Bonds3

About [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 142581550) has the molecular formula C22H26F2N4O5S and a molecular weight of 496.54 g/mol. Its IUPAC name is [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID142581550
Molecular FormulaC22H26F2N4O5S
Molecular Weight496.54 g/mol
Exact Mass496.16
IUPAC Name[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C22H26F2N4O5S/c1-34(30,31)28-8-6-27(7-9-28)21(29)16-14-25-19-13-18(24)17(23)12-15(19)20(16)26-4-2-22(3-5-26)32-10-11-33-22/h12-14H,2-11H2,1H3
InChIKeyVSQYHLPFVNNWFU-UHFFFAOYSA-N
XLogP1.57
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 142581550) is [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2N2CCC3(CC2)OCCO3)CC1.
What is the InChIKey of [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is VSQYHLPFVNNWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O5S/c1-34(30,31)28-8-6-27(7-9-28)21(29)16-14-25-19-13-18(24)17(23)12-15(19)20(16)26-4-2-22(3-5-26)32-10-11-33-22/h12-14H,2-11H2,1H3.
What are the key properties of [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 496.54 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 142581550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).