1-[5-fluoro-6-(4-hydroxy-3,3-dimethylpiperidin-4-yl)quinolin-3-yl]-5,5-dimethyl-1,3-diazinane-2,4-dione

C22H27FN4O3 — CID 177017408

IUPAC1-[5-fluoro-6-(4-hydroxy-3,3-dimethylpiperidin-4-yl)quinolin-3-yl]-5,5-dimethyl-1,3-diazinane-2,4-dione
SMILESCC1(C)CN(c2cnc3ccc(C4(O)CCNCC4(C)C)c(F)c3c2)C(=O)NC1=O
InChIInChI=1S/C22H27FN4O3/c1-20(2)12-27(19(29)26-18(20)28)13-9-14-16(25-10-13)6-5-15(17(14)23)22(30)7-8-24-11-21(22,3)4/h5-6,9-10,24,30H,7-8,11-12H2,1-4H3,(H,26,28,29)
InChIKeyJDZGXTSRESWSCK-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.66
Rot. Bonds2

About 1-[5-fluoro-6-(4-hydroxy-3,3-dimethylpiperidin-4-yl)quinolin-3-yl]-5,5-dimethyl-1,3-diazinane-2,4-dione

1-[5-fluoro-6-(4-hydroxy-3,3-dimethylpiperidin-4-yl)quinolin-3-yl]-5,5-dimethyl-1,3-diazinane-2,4-dione (PubChem CID 177017408) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-[5-fluoro-6-(4-hydroxy-3,3-dimethylpiperidin-4-yl)quinolin-3-yl]-5,5-dimethyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[5-fluoro-6-(4-hydroxy-3,3-dimethylpiperidin-4-yl)quinolin-3-yl]-5,5-dimethyl-1,3-diazinane-2,4-dione
PubChem CID177017408
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name1-[5-fluoro-6-(4-hydroxy-3,3-dimethylpiperidin-4-yl)quinolin-3-yl]-5,5-dimethyl-1,3-diazinane-2,4-dione
SMILESCC1(C)CN(c2cnc3ccc(C4(O)CCNCC4(C)C)c(F)c3c2)C(=O)NC1=O
InChIInChI=1S/C22H27FN4O3/c1-20(2)12-27(19(29)26-18(20)28)13-9-14-16(25-10-13)6-5-15(17(14)23)22(30)7-8-24-11-21(22,3)4/h5-6,9-10,24,30H,7-8,11-12H2,1-4H3,(H,26,28,29)
InChIKeyJDZGXTSRESWSCK-UHFFFAOYSA-N
XLogP2.66
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-(4-hydroxy-3,3-dimethylpiperidin-4-yl)quinolin-3-yl]-5,5-dimethyl-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[5-fluoro-6-(4-hydroxy-3,3-dimethylpiperidin-4-yl)quinolin-3-yl]-5,5-dimethyl-1,3-diazinane-2,4-dione (CID 177017408) is 1-[5-fluoro-6-(4-hydroxy-3,3-dimethylpiperidin-4-yl)quinolin-3-yl]-5,5-dimethyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[5-fluoro-6-(4-hydroxy-3,3-dimethylpiperidin-4-yl)quinolin-3-yl]-5,5-dimethyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[5-fluoro-6-(4-hydroxy-3,3-dimethylpiperidin-4-yl)quinolin-3-yl]-5,5-dimethyl-1,3-diazinane-2,4-dione is CC1(C)CN(c2cnc3ccc(C4(O)CCNCC4(C)C)c(F)c3c2)C(=O)NC1=O.
What is the InChIKey of 1-[5-fluoro-6-(4-hydroxy-3,3-dimethylpiperidin-4-yl)quinolin-3-yl]-5,5-dimethyl-1,3-diazinane-2,4-dione?
The InChIKey is JDZGXTSRESWSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-20(2)12-27(19(29)26-18(20)28)13-9-14-16(25-10-13)6-5-15(17(14)23)22(30)7-8-24-11-21(22,3)4/h5-6,9-10,24,30H,7-8,11-12H2,1-4H3,(H,26,28,29).
What are the key properties of 1-[5-fluoro-6-(4-hydroxy-3,3-dimethylpiperidin-4-yl)quinolin-3-yl]-5,5-dimethyl-1,3-diazinane-2,4-dione?
1-[5-fluoro-6-(4-hydroxy-3,3-dimethylpiperidin-4-yl)quinolin-3-yl]-5,5-dimethyl-1,3-diazinane-2,4-dione has a molecular weight of 414.48 g/mol, XLogP of 2.66, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-6-(4-hydroxy-3,3-dimethylpiperidin-4-yl)quinolin-3-yl]-5,5-dimethyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177017408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).