4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine

C20H27FN4O3S — CID 46405686

IUPAC4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)N2CCN(Cc3cc(F)cc4cccnc34)CC2)CC(C)O1
InChIInChI=1S/C20H27FN4O3S/c1-15-12-25(13-16(2)28-15)29(26,27)24-8-6-23(7-9-24)14-18-11-19(21)10-17-4-3-5-22-20(17)18/h3-5,10-11,15-16H,6-9,12-14H2,1-2H3
InChIKeyQBYHZVCJXKFCLW-UHFFFAOYSA-N
MW422.53 g/mol
LogP1.85
Rot. Bonds4

About 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine

4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine (PubChem CID 46405686) has the molecular formula C20H27FN4O3S and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
PubChem CID46405686
Molecular FormulaC20H27FN4O3S
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC Name4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)N2CCN(Cc3cc(F)cc4cccnc34)CC2)CC(C)O1
InChIInChI=1S/C20H27FN4O3S/c1-15-12-25(13-16(2)28-15)29(26,27)24-8-6-23(7-9-24)14-18-11-19(21)10-17-4-3-5-22-20(17)18/h3-5,10-11,15-16H,6-9,12-14H2,1-2H3
InChIKeyQBYHZVCJXKFCLW-UHFFFAOYSA-N
XLogP1.85
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine?
The IUPAC name of 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine (CID 46405686) is 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine?
The canonical SMILES for 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine is CC1CN(S(=O)(=O)N2CCN(Cc3cc(F)cc4cccnc34)CC2)CC(C)O1.
What is the InChIKey of 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine?
The InChIKey is QBYHZVCJXKFCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3S/c1-15-12-25(13-16(2)28-15)29(26,27)24-8-6-23(7-9-24)14-18-11-19(21)10-17-4-3-5-22-20(17)18/h3-5,10-11,15-16H,6-9,12-14H2,1-2H3.
What are the key properties of 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine?
4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine has a molecular weight of 422.53 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine is sourced from PubChem (CID 46405686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).