methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(morpholine-4-carbonyl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C32H37FN2O7 — CID 77466302

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

methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(morpholine-4-carbonyl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 77466302) has the molecular formula C32H37FN2O7 and a molecular weight of 580.65 g/mol. Its IUPAC name is methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(morpholine-4-carbonyl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(morpholine-4-carbonyl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 77466302
• Molecular Formula: C32H37FN2O7
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.26
• IUPAC Name: methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(morpholine-4-carbonyl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)C(OC(C)(C)C)c1c(-c2cc(F)c3c(c2C)CCCO3)c2ccc(C(=O)N3CCOCC3)cc2c(=O)n1C
• InChI: InChI=1S/C32H37FN2O7/c1-18-20-8-7-13-41-27(20)24(33)17-22(18)25-21-10-9-19(29(36)35-11-14-40-15-12-35)16-23(21)30(37)34(5)26(25)28(31(38)39-6)42-32(2,3)4/h9-10,16-17,28H,7-8,11-15H2,1-6H3
• InChIKey: JTFIUBWYRBPRCW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 96.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(morpholine-4-carbonyl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 77466302) is methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(morpholine-4-carbonyl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

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

The canonical SMILES for methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(morpholine-4-carbonyl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(-c2cc(F)c3c(c2C)CCCO3)c2ccc(C(=O)N3CCOCC3)cc2c(=O)n1C.

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

The InChIKey is JTFIUBWYRBPRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O7/c1-18-20-8-7-13-41-27(20)24(33)17-22(18)25-21-10-9-19(29(36)35-11-14-40-15-12-35)16-23(21)30(37)34(5)26(25)28(31(38)39-6)42-32(2,3)4/h9-10,16-17,28H,7-8,11-15H2,1-6H3.

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

methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(morpholine-4-carbonyl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 580.65 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(morpholine-4-carbonyl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 77466302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).