(6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one

C46H46F3N3O3 — CID 171743552

IUPAC(6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one
SMILESCC(C)CN1[C@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)c2ccc3c(oc(=O)n3C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C[C@H]1C
InChIInChI=1S/C46H46F3N3O3/c1-30(2)27-51-31(3)23-38-37(43(51)42-39(48)24-36(25-40(42)49)54-22-21-50-28-32(26-47)29-50)19-20-41-44(38)55-45(53)52(41)46(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-20,24-25,30-32,43H,21-23,26-29H2,1-3H3/t31-,43+/m1/s1
InChIKeyLGJZEMKAHMEDGG-UTNXLURDSA-N
MW745.89 g/mol
LogP8.98
Rot. Bonds12

About (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one

(6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one (PubChem CID 171743552) has the molecular formula C46H46F3N3O3 and a molecular weight of 745.89 g/mol. Its IUPAC name is (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one.

Molecular Properties

Compound Name(6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one
PubChem CID171743552
Molecular FormulaC46H46F3N3O3
Molecular Weight745.89 g/mol
Exact Mass745.35
IUPAC Name(6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one
SMILESCC(C)CN1[C@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)c2ccc3c(oc(=O)n3C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C[C@H]1C
InChIInChI=1S/C46H46F3N3O3/c1-30(2)27-51-31(3)23-38-37(43(51)42-39(48)24-36(25-40(42)49)54-22-21-50-28-32(26-47)29-50)19-20-41-44(38)55-45(53)52(41)46(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-20,24-25,30-32,43H,21-23,26-29H2,1-3H3/t31-,43+/m1/s1
InChIKeyLGJZEMKAHMEDGG-UTNXLURDSA-N
XLogP8.98
TPSA50.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.89
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one?
The IUPAC name of (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one (CID 171743552) is (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one.
What is the SMILES notation for (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one?
The canonical SMILES for (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one is CC(C)CN1[C@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)c2ccc3c(oc(=O)n3C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C[C@H]1C.
What is the InChIKey of (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one?
The InChIKey is LGJZEMKAHMEDGG-UTNXLURDSA-N. The full InChI is InChI=1S/C46H46F3N3O3/c1-30(2)27-51-31(3)23-38-37(43(51)42-39(48)24-36(25-40(42)49)54-22-21-50-28-32(26-47)29-50)19-20-41-44(38)55-45(53)52(41)46(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-20,24-25,30-32,43H,21-23,26-29H2,1-3H3/t31-,43+/m1/s1.
What are the key properties of (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one?
(6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one has a molecular weight of 745.89 g/mol, XLogP of 8.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one is sourced from PubChem (CID 171743552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).