(8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C46H41F2N7O4 — CID 122620648

IUPAC(8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)NC[C@H]5C4)nc3)cc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C46H41F2N7O4/c1-52-42(56)39-19-18-32(34-25-49-44(50-26-34)53-21-22-54-38(29-53)27-51-45(54)57)24-40(39)55(52)28-33-23-31(17-20-41(33)59-43(47)48)30-58-46(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,(H,51,57)/t38-/m0/s1
InChIKeyYLJRFSHSFGNERD-LHEWISCISA-N
MW793.88 g/mol
LogP7.17
Rot. Bonds12

About (8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

(8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 122620648) has the molecular formula C46H41F2N7O4 and a molecular weight of 793.88 g/mol. Its IUPAC name is (8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID122620648
Molecular FormulaC46H41F2N7O4
Molecular Weight793.88 g/mol
Exact Mass793.32
IUPAC Name(8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)NC[C@H]5C4)nc3)cc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C46H41F2N7O4/c1-52-42(56)39-19-18-32(34-25-49-44(50-26-34)53-21-22-54-38(29-53)27-51-45(54)57)24-40(39)55(52)28-33-23-31(17-20-41(33)59-43(47)48)30-58-46(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,(H,51,57)/t38-/m0/s1
InChIKeyYLJRFSHSFGNERD-LHEWISCISA-N
XLogP7.17
TPSA106.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.88
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 122620648) is (8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is Cn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)NC[C@H]5C4)nc3)cc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F.
What is the InChIKey of (8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is YLJRFSHSFGNERD-LHEWISCISA-N. The full InChI is InChI=1S/C46H41F2N7O4/c1-52-42(56)39-19-18-32(34-25-49-44(50-26-34)53-21-22-54-38(29-53)27-51-45(54)57)24-40(39)55(52)28-33-23-31(17-20-41(33)59-43(47)48)30-58-46(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,(H,51,57)/t38-/m0/s1.
What are the key properties of (8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
(8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 793.88 g/mol, XLogP of 7.17, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 122620648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).