6-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one

C23H22F2N4O3 — CID 154994846

IUPAC6-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(N3CCOc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)ccc2c1=O
InChIInChI=1S/C23H22F2N4O3/c1-27-7-4-15-12-17(2-3-18(15)22(27)31)29-10-11-32-19-13-16(14-26-20(19)29)21(30)28-8-5-23(24,25)6-9-28/h2-4,7,12-14H,5-6,8-11H2,1H3
InChIKeyCVKGTUXAKZDFAF-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.34
Rot. Bonds2

About 6-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one

6-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one (PubChem CID 154994846) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 6-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one
PubChem CID154994846
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name6-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(N3CCOc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)ccc2c1=O
InChIInChI=1S/C23H22F2N4O3/c1-27-7-4-15-12-17(2-3-18(15)22(27)31)29-10-11-32-19-13-16(14-26-20(19)29)21(30)28-8-5-23(24,25)6-9-28/h2-4,7,12-14H,5-6,8-11H2,1H3
InChIKeyCVKGTUXAKZDFAF-UHFFFAOYSA-N
XLogP3.34
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one?
The IUPAC name of 6-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one (CID 154994846) is 6-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one?
The canonical SMILES for 6-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one is Cn1ccc2cc(N3CCOc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)ccc2c1=O.
What is the InChIKey of 6-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one?
The InChIKey is CVKGTUXAKZDFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-27-7-4-15-12-17(2-3-18(15)22(27)31)29-10-11-32-19-13-16(14-26-20(19)29)21(30)28-8-5-23(24,25)6-9-28/h2-4,7,12-14H,5-6,8-11H2,1H3.
What are the key properties of 6-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one?
6-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one has a molecular weight of 440.45 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 154994846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).