[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate

C40H45F3N2O12 — CID 86626746

IUPAC[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate
SMILESO=C(OCCOCCOCCOCCOCCOCCOCc1ccccc1)OC[C@@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1
InChIInChI=1S/C40H45F3N2O12/c41-40(42,43)35-9-5-4-8-33(35)36-24-30-10-11-31(25-34(30)37(46)44-36)45-26-32(57-38(45)47)28-56-39(48)55-23-22-53-19-18-51-15-14-49-12-13-50-16-17-52-20-21-54-27-29-6-2-1-3-7-29/h1-11,24-25,32H,12-23,26-28H2,(H,44,46)/t32-/m0/s1
InChIKeyDJWHIWPXEQYZSM-YTTGMZPUSA-N
MW802.80 g/mol
LogP5.99
Rot. Bonds24

About [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate

[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate (PubChem CID 86626746) has the molecular formula C40H45F3N2O12 and a molecular weight of 802.80 g/mol. Its IUPAC name is [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate.

Molecular Properties

Compound Name[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate
PubChem CID86626746
Molecular FormulaC40H45F3N2O12
Molecular Weight802.80 g/mol
Exact Mass802.29
IUPAC Name[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate
SMILESO=C(OCCOCCOCCOCCOCCOCCOCc1ccccc1)OC[C@@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1
InChIInChI=1S/C40H45F3N2O12/c41-40(42,43)35-9-5-4-8-33(35)36-24-30-10-11-31(25-34(30)37(46)44-36)45-26-32(57-38(45)47)28-56-39(48)55-23-22-53-19-18-51-15-14-49-12-13-50-16-17-52-20-21-54-27-29-6-2-1-3-7-29/h1-11,24-25,32H,12-23,26-28H2,(H,44,46)/t32-/m0/s1
InChIKeyDJWHIWPXEQYZSM-YTTGMZPUSA-N
XLogP5.99
TPSA153.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.80
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate?
The IUPAC name of [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate (CID 86626746) is [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate.
What is the SMILES notation for [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate?
The canonical SMILES for [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate is O=C(OCCOCCOCCOCCOCCOCCOCc1ccccc1)OC[C@@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.
What is the InChIKey of [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate?
The InChIKey is DJWHIWPXEQYZSM-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H45F3N2O12/c41-40(42,43)35-9-5-4-8-33(35)36-24-30-10-11-31(25-34(30)37(46)44-36)45-26-32(57-38(45)47)28-56-39(48)55-23-22-53-19-18-51-15-14-49-12-13-50-16-17-52-20-21-54-27-29-6-2-1-3-7-29/h1-11,24-25,32H,12-23,26-28H2,(H,44,46)/t32-/m0/s1.
What are the key properties of [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate?
[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate has a molecular weight of 802.80 g/mol, XLogP of 5.99, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate is sourced from PubChem (CID 86626746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).