6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C27H28F2N6O2 — CID 166092564

About 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092564) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166092564
• Molecular Formula: C27H28F2N6O2
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: Nc1nc(F)c(-c2ccc(N3CCOCC3)c(CN3CCC3)c2)nc1-c1cc(F)c2c(c1)CCNC2=O
• InChI: InChI=1S/C27H28F2N6O2/c28-20-14-18(12-16-4-5-31-27(36)22(16)20)24-26(30)33-25(29)23(32-24)17-2-3-21(35-8-10-37-11-9-35)19(13-17)15-34-6-1-7-34/h2-3,12-14H,1,4-11,15H2,(H2,30,33)(H,31,36)
• InChIKey: ZDMIPONZQUUHGM-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166092564) is 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(N3CCOCC3)c(CN3CCC3)c2)nc1-c1cc(F)c2c(c1)CCNC2=O.

What is the InChIKey of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is ZDMIPONZQUUHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c28-20-14-18(12-16-4-5-31-27(36)22(16)20)24-26(30)33-25(29)23(32-24)17-2-3-21(35-8-10-37-11-9-35)19(13-17)15-34-6-1-7-34/h2-3,12-14H,1,4-11,15H2,(H2,30,33)(H,31,36).

What are the key properties of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 506.56 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).