ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C39H48FNO6 — CID 140946983

About ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 140946983) has the molecular formula C39H48FNO6 and a molecular weight of 645.81 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 140946983
• Molecular Formula: C39H48FNO6
• Molecular Weight: 645.81 g/mol
• Exact Mass: 645.35
• IUPAC Name: ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)CN(C(=O)c1cccc(OC(C)C)c1)CC2
• InChI: InChI=1S/C39H48FNO6/c1-10-44-38(43)36(47-39(7,8)9)34-24(5)28-16-17-41(37(42)26-13-11-14-27(19-26)46-22(2)3)21-31(28)25(6)33(34)30-20-32(40)35-29(23(30)4)15-12-18-45-35/h11,13-14,19-20,22,36H,10,12,15-18,21H2,1-9H3/t36-/m0/s1
• InChIKey: STZZRFKKMGNYHU-BHVANESWSA-N
• XLogP: 8.15
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.81
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 140946983) is ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)CN(C(=O)c1cccc(OC(C)C)c1)CC2.

What is the InChIKey of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is STZZRFKKMGNYHU-BHVANESWSA-N. The full InChI is InChI=1S/C39H48FNO6/c1-10-44-38(43)36(47-39(7,8)9)34-24(5)28-16-17-41(37(42)26-13-11-14-27(19-26)46-22(2)3)21-31(28)25(6)33(34)30-20-32(40)35-29(23(30)4)15-12-18-45-35/h11,13-14,19-20,22,36H,10,12,15-18,21H2,1-9H3/t36-/m0/s1.

What are the key properties of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 645.81 g/mol, XLogP of 8.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 140946983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).