6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C28H30F2N6O2 — CID 166092633

About 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092633) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166092633
• Molecular Formula: C28H30F2N6O2
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.24
• IUPAC Name: 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: C[C@H]1CN(c2ccc(-c3nc(-c4cc5c(cc4F)C(=O)NCC5)c(N)nc3F)cc2CN2CCC2)CCO1
• InChI: InChI=1S/C28H30F2N6O2/c1-16-14-36(9-10-38-16)23-4-3-18(11-19(23)15-35-7-2-8-35)24-26(30)34-27(31)25(33-24)21-12-17-5-6-32-28(37)20(17)13-22(21)29/h3-4,11-13,16H,2,5-10,14-15H2,1H3,(H2,31,34)(H,32,37)/t16-/m0/s1
• InChIKey: BDERZDHMEXYDQV-INIZCTEOSA-N
• XLogP: 3.39
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	3.39
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-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166092633) is 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is C[C@H]1CN(c2ccc(-c3nc(-c4cc5c(cc4F)C(=O)NCC5)c(N)nc3F)cc2CN2CCC2)CCO1.

What is the InChIKey of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is BDERZDHMEXYDQV-INIZCTEOSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-16-14-36(9-10-38-16)23-4-3-18(11-19(23)15-35-7-2-8-35)24-26(30)34-27(31)25(33-24)21-12-17-5-6-32-28(37)20(17)13-22(21)29/h3-4,11-13,16H,2,5-10,14-15H2,1H3,(H2,31,34)(H,32,37)/t16-/m0/s1.

What are the key properties of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 520.58 g/mol, XLogP of 3.39, 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-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).