6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylphthalazin-1-one

C24H20F2N4O2 — CID 154667168

IUPAC6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylphthalazin-1-one
SMILESCn1ncc2cc(-c3cccc4cc(C(=O)N5CCC(F)(F)CC5)cnc34)ccc2c1=O
InChIInChI=1S/C24H20F2N4O2/c1-29-23(32)20-6-5-15(11-17(20)14-28-29)19-4-2-3-16-12-18(13-27-21(16)19)22(31)30-9-7-24(25,26)8-10-30/h2-6,11-14H,7-10H2,1H3
InChIKeyDTYSSCQHJNFFLD-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.02
Rot. Bonds2

About 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylphthalazin-1-one

6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylphthalazin-1-one (PubChem CID 154667168) has the molecular formula C24H20F2N4O2 and a molecular weight of 434.45 g/mol. Its IUPAC name is 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylphthalazin-1-one
PubChem CID154667168
Molecular FormulaC24H20F2N4O2
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylphthalazin-1-one
SMILESCn1ncc2cc(-c3cccc4cc(C(=O)N5CCC(F)(F)CC5)cnc34)ccc2c1=O
InChIInChI=1S/C24H20F2N4O2/c1-29-23(32)20-6-5-15(11-17(20)14-28-29)19-4-2-3-16-12-18(13-27-21(16)19)22(31)30-9-7-24(25,26)8-10-30/h2-6,11-14H,7-10H2,1H3
InChIKeyDTYSSCQHJNFFLD-UHFFFAOYSA-N
XLogP4.02
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylphthalazin-1-one?
The IUPAC name of 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylphthalazin-1-one (CID 154667168) is 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylphthalazin-1-one.
What is the SMILES notation for 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylphthalazin-1-one?
The canonical SMILES for 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylphthalazin-1-one is Cn1ncc2cc(-c3cccc4cc(C(=O)N5CCC(F)(F)CC5)cnc34)ccc2c1=O.
What is the InChIKey of 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylphthalazin-1-one?
The InChIKey is DTYSSCQHJNFFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O2/c1-29-23(32)20-6-5-15(11-17(20)14-28-29)19-4-2-3-16-12-18(13-27-21(16)19)22(31)30-9-7-24(25,26)8-10-30/h2-6,11-14H,7-10H2,1H3.
What are the key properties of 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylphthalazin-1-one?
6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylphthalazin-1-one has a molecular weight of 434.45 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylphthalazin-1-one is sourced from PubChem (CID 154667168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).