2-[1-[2-(difluoromethoxy)ethyl]-7-methoxyindol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

C28H31F2N5O4 — CID 170603894

About 2-[1-[2-(difluoromethoxy)ethyl]-7-methoxyindol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

2-[1-[2-(difluoromethoxy)ethyl]-7-methoxyindol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (PubChem CID 170603894) has the molecular formula C28H31F2N5O4 and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-[1-[2-(difluoromethoxy)ethyl]-7-methoxyindol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.

Molecular Properties

• Compound Name: 2-[1-[2-(difluoromethoxy)ethyl]-7-methoxyindol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
• PubChem CID: 170603894
• Molecular Formula: C28H31F2N5O4
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.23
• IUPAC Name: 2-[1-[2-(difluoromethoxy)ethyl]-7-methoxyindol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
• SMILES: COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H]3COCCN3)C5=O)n(CCOC(F)F)c12
• InChI: InChI=1S/C28H31F2N5O4/c1-33-22-12-17-6-8-34(15-19-16-38-10-7-31-19)27(36)20(17)14-21(22)32-26(33)23-13-18-4-3-5-24(37-2)25(18)35(23)9-11-39-28(29)30/h3-5,12-14,19,28,31H,6-11,15-16H2,1-2H3/t19-/m0/s1
• InChIKey: OFGLSBNKSQHREF-IBGZPJMESA-N
• XLogP: 3.43
• TPSA: 82.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(difluoromethoxy)ethyl]-7-methoxyindol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?

The IUPAC name of 2-[1-[2-(difluoromethoxy)ethyl]-7-methoxyindol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (CID 170603894) is 2-[1-[2-(difluoromethoxy)ethyl]-7-methoxyindol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.

What is the SMILES notation for 2-[1-[2-(difluoromethoxy)ethyl]-7-methoxyindol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?

The canonical SMILES for 2-[1-[2-(difluoromethoxy)ethyl]-7-methoxyindol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H]3COCCN3)C5=O)n(CCOC(F)F)c12.

What is the InChIKey of 2-[1-[2-(difluoromethoxy)ethyl]-7-methoxyindol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?

The InChIKey is OFGLSBNKSQHREF-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31F2N5O4/c1-33-22-12-17-6-8-34(15-19-16-38-10-7-31-19)27(36)20(17)14-21(22)32-26(33)23-13-18-4-3-5-24(37-2)25(18)35(23)9-11-39-28(29)30/h3-5,12-14,19,28,31H,6-11,15-16H2,1-2H3/t19-/m0/s1.

What are the key properties of 2-[1-[2-(difluoromethoxy)ethyl]-7-methoxyindol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?

2-[1-[2-(difluoromethoxy)ethyl]-7-methoxyindol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one has a molecular weight of 539.58 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(difluoromethoxy)ethyl]-7-methoxyindol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 170603894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).