2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-morpholin-4-yl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H35FN2O6 — CID 77466331

About 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-morpholin-4-yl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-morpholin-4-yl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 77466331) has the molecular formula C30H35FN2O6 and a molecular weight of 538.62 g/mol. Its IUPAC name is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-morpholin-4-yl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-morpholin-4-yl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 77466331
• Molecular Formula: C30H35FN2O6
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.25
• IUPAC Name: 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-morpholin-4-yl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(-c2c(C(OC(C)(C)C)C(=O)O)n(C)c(=O)c3cc(N4CCOCC4)ccc23)cc(F)c2c1CCCO2
• InChI: InChI=1S/C30H35FN2O6/c1-17-19-7-6-12-38-26(19)23(31)16-21(17)24-20-9-8-18(33-10-13-37-14-11-33)15-22(20)28(34)32(5)25(24)27(29(35)36)39-30(2,3)4/h8-9,15-16,27H,6-7,10-14H2,1-5H3,(H,35,36)
• InChIKey: NBHNXVAIIAGBNZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 90.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-morpholin-4-yl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-morpholin-4-yl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 77466331) is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-morpholin-4-yl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-morpholin-4-yl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-morpholin-4-yl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c(C(OC(C)(C)C)C(=O)O)n(C)c(=O)c3cc(N4CCOCC4)ccc23)cc(F)c2c1CCCO2.

What is the InChIKey of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-morpholin-4-yl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is NBHNXVAIIAGBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O6/c1-17-19-7-6-12-38-26(19)23(31)16-21(17)24-20-9-8-18(33-10-13-37-14-11-33)15-22(20)28(34)32(5)25(24)27(29(35)36)39-30(2,3)4/h8-9,15-16,27H,6-7,10-14H2,1-5H3,(H,35,36).

What are the key properties of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-morpholin-4-yl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-morpholin-4-yl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 538.62 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-morpholin-4-yl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 77466331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).