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

C34H44FNO6 — CID 129194912

IUPACethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)CN(C1CCOCC1)C(=O)C2
InChIInChI=1S/C34H44FNO6/c1-8-40-33(38)32(42-34(5,6)7)30-20(3)24-17-28(37)36(22-11-14-39-15-12-22)18-26(24)21(4)29(30)25-16-27(35)31-23(19(25)2)10-9-13-41-31/h16,22,32H,8-15,17-18H2,1-7H3/t32-/m0/s1
InChIKeyPTWGFCSDYBPWEK-YTTGMZPUSA-N
MW581.73 g/mol
LogP6.23
Rot. Bonds6

About ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-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-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 129194912) has the molecular formula C34H44FNO6 and a molecular weight of 581.73 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-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID129194912
Molecular FormulaC34H44FNO6
Molecular Weight581.73 g/mol
Exact Mass581.32
IUPAC Nameethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)CN(C1CCOCC1)C(=O)C2
InChIInChI=1S/C34H44FNO6/c1-8-40-33(38)32(42-34(5,6)7)30-20(3)24-17-28(37)36(22-11-14-39-15-12-22)18-26(24)21(4)29(30)25-16-27(35)31-23(19(25)2)10-9-13-41-31/h16,22,32H,8-15,17-18H2,1-7H3/t32-/m0/s1
InChIKeyPTWGFCSDYBPWEK-YTTGMZPUSA-N
XLogP6.23
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.73
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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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-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-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-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 129194912) is ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-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-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-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-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-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(C1CCOCC1)C(=O)C2.
What is the InChIKey of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is PTWGFCSDYBPWEK-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H44FNO6/c1-8-40-33(38)32(42-34(5,6)7)30-20(3)24-17-28(37)36(22-11-14-39-15-12-22)18-26(24)21(4)29(30)25-16-27(35)31-23(19(25)2)10-9-13-41-31/h16,22,32H,8-15,17-18H2,1-7H3/t32-/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-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-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-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 581.73 g/mol, XLogP of 6.23, 6 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-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 129194912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).