ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate

C31H38FNO4 — CID 129194958

About ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate

ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate (PubChem CID 129194958) has the molecular formula C31H38FNO4 and a molecular weight of 507.65 g/mol. Its IUPAC name is ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
• PubChem CID: 129194958
• Molecular Formula: C31H38FNO4
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.28
• IUPAC Name: ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
• SMILES: CCOC(=O)Cc1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)CN(C1CCCCC1)C(=O)C2
• InChI: InChI=1S/C31H38FNO4/c1-5-36-29(35)16-25-19(3)23-15-28(34)33(21-10-7-6-8-11-21)17-26(23)20(4)30(25)24-14-27(32)31-22(18(24)2)12-9-13-37-31/h14,21H,5-13,15-17H2,1-4H3
• InChIKey: VDJARMHVRWDNDU-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?

The IUPAC name of ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate (CID 129194958) is ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate.

What is the SMILES notation for ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?

The canonical SMILES for ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate is CCOC(=O)Cc1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)CN(C1CCCCC1)C(=O)C2.

What is the InChIKey of ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?

The InChIKey is VDJARMHVRWDNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FNO4/c1-5-36-29(35)16-25-19(3)23-15-28(34)33(21-10-7-6-8-11-21)17-26(23)20(4)30(25)24-14-27(32)31-22(18(24)2)12-9-13-37-31/h14,21H,5-13,15-17H2,1-4H3.

What are the key properties of ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?

ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate has a molecular weight of 507.65 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate is sourced from PubChem (CID 129194958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).