(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C46H40F2N6O5 — CID 122620819

IUPAC(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)OC[C@H]5C4)nc3)cc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C46H40F2N6O5/c1-51-42(55)39-19-18-32(34-25-49-44(50-26-34)52-21-22-53-38(28-52)30-57-45(53)56)24-40(39)54(51)27-33-23-31(17-20-41(33)59-43(47)48)29-58-46(35-11-5-2-6-12-35,36-13-7-3-8-14-36)37-15-9-4-10-16-37/h2-20,23-26,38,43H,21-22,27-30H2,1H3/t38-/m1/s1
InChIKeyBZTVJBBMHTWYRF-KXQOOQHDSA-N
MW794.86 g/mol
LogP7.60
Rot. Bonds12

About (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 122620819) has the molecular formula C46H40F2N6O5 and a molecular weight of 794.86 g/mol. Its IUPAC name is (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID122620819
Molecular FormulaC46H40F2N6O5
Molecular Weight794.86 g/mol
Exact Mass794.30
IUPAC Name(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)OC[C@H]5C4)nc3)cc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C46H40F2N6O5/c1-51-42(55)39-19-18-32(34-25-49-44(50-26-34)52-21-22-53-38(28-52)30-57-45(53)56)24-40(39)54(51)27-33-23-31(17-20-41(33)59-43(47)48)29-58-46(35-11-5-2-6-12-35,36-13-7-3-8-14-36)37-15-9-4-10-16-37/h2-20,23-26,38,43H,21-22,27-30H2,1H3/t38-/m1/s1
InChIKeyBZTVJBBMHTWYRF-KXQOOQHDSA-N
XLogP7.60
TPSA103.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.86
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 122620819) is (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is Cn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)OC[C@H]5C4)nc3)cc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F.
What is the InChIKey of (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is BZTVJBBMHTWYRF-KXQOOQHDSA-N. The full InChI is InChI=1S/C46H40F2N6O5/c1-51-42(55)39-19-18-32(34-25-49-44(50-26-34)52-21-22-53-38(28-52)30-57-45(53)56)24-40(39)54(51)27-33-23-31(17-20-41(33)59-43(47)48)29-58-46(35-11-5-2-6-12-35,36-13-7-3-8-14-36)37-15-9-4-10-16-37/h2-20,23-26,38,43H,21-22,27-30H2,1H3/t38-/m1/s1.
What are the key properties of (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 794.86 g/mol, XLogP of 7.60, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 122620819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).