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

C25H21F2N3O2 — CID 154667162

IUPAC6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(-c3cccc4cc(C(=O)N5CCC(F)(F)CC5)cnc34)ccc2c1=O
InChIInChI=1S/C25H21F2N3O2/c1-29-10-7-17-13-16(5-6-21(17)24(29)32)20-4-2-3-18-14-19(15-28-22(18)20)23(31)30-11-8-25(26,27)9-12-30/h2-7,10,13-15H,8-9,11-12H2,1H3
InChIKeyNEHVFVRKVBGMHI-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.62
Rot. Bonds2

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

6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylisoquinolin-1-one (PubChem CID 154667162) has the molecular formula C25H21F2N3O2 and a molecular weight of 433.46 g/mol. Its IUPAC name is 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylisoquinolin-1-one
PubChem CID154667162
Molecular FormulaC25H21F2N3O2
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(-c3cccc4cc(C(=O)N5CCC(F)(F)CC5)cnc34)ccc2c1=O
InChIInChI=1S/C25H21F2N3O2/c1-29-10-7-17-13-16(5-6-21(17)24(29)32)20-4-2-3-18-14-19(15-28-22(18)20)23(31)30-11-8-25(26,27)9-12-30/h2-7,10,13-15H,8-9,11-12H2,1H3
InChIKeyNEHVFVRKVBGMHI-UHFFFAOYSA-N
XLogP4.62
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylisoquinolin-1-one?
The IUPAC name of 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylisoquinolin-1-one (CID 154667162) is 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylisoquinolin-1-one?
The canonical SMILES for 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylisoquinolin-1-one is Cn1ccc2cc(-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-methylisoquinolin-1-one?
The InChIKey is NEHVFVRKVBGMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O2/c1-29-10-7-17-13-16(5-6-21(17)24(29)32)20-4-2-3-18-14-19(15-28-22(18)20)23(31)30-11-8-25(26,27)9-12-30/h2-7,10,13-15H,8-9,11-12H2,1H3.
What are the key properties of 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylisoquinolin-1-one?
6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylisoquinolin-1-one has a molecular weight of 433.46 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 154667162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).