(1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one

C28H26F2N6O3 — CID 122617164

IUPAC(1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
SMILESO=C1NC[C@H]2CN(c3ncc(-c4ccc5c(c4)[C@H]4[C@@H](c6ccccc6OC(F)F)CCN4C5=O)cn3)CCN12
InChIInChI=1S/C28H26F2N6O3/c29-26(30)39-23-4-2-1-3-19(23)20-7-8-36-24(20)22-11-16(5-6-21(22)25(36)37)17-12-31-27(32-13-17)34-9-10-35-18(15-34)14-33-28(35)38/h1-6,11-13,18,20,24,26H,7-10,14-15H2,(H,33,38)/t18-,20+,24+/m0/s1
InChIKeyOPIWPRILBVXBKL-MFSJNOQSSA-N
MW532.55 g/mol
LogP3.64
Rot. Bonds5

About (1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one

(1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one (PubChem CID 122617164) has the molecular formula C28H26F2N6O3 and a molecular weight of 532.55 g/mol. Its IUPAC name is (1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one.

Molecular Properties

Compound Name(1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
PubChem CID122617164
Molecular FormulaC28H26F2N6O3
Molecular Weight532.55 g/mol
Exact Mass532.20
IUPAC Name(1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
SMILESO=C1NC[C@H]2CN(c3ncc(-c4ccc5c(c4)[C@H]4[C@@H](c6ccccc6OC(F)F)CCN4C5=O)cn3)CCN12
InChIInChI=1S/C28H26F2N6O3/c29-26(30)39-23-4-2-1-3-19(23)20-7-8-36-24(20)22-11-16(5-6-21(22)25(36)37)17-12-31-27(32-13-17)34-9-10-35-18(15-34)14-33-28(35)38/h1-6,11-13,18,20,24,26H,7-10,14-15H2,(H,33,38)/t18-,20+,24+/m0/s1
InChIKeyOPIWPRILBVXBKL-MFSJNOQSSA-N
XLogP3.64
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one?
The IUPAC name of (1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one (CID 122617164) is (1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one.
What is the SMILES notation for (1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one?
The canonical SMILES for (1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one is O=C1NC[C@H]2CN(c3ncc(-c4ccc5c(c4)[C@H]4[C@@H](c6ccccc6OC(F)F)CCN4C5=O)cn3)CCN12.
What is the InChIKey of (1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one?
The InChIKey is OPIWPRILBVXBKL-MFSJNOQSSA-N. The full InChI is InChI=1S/C28H26F2N6O3/c29-26(30)39-23-4-2-1-3-19(23)20-7-8-36-24(20)22-11-16(5-6-21(22)25(36)37)17-12-31-27(32-13-17)34-9-10-35-18(15-34)14-33-28(35)38/h1-6,11-13,18,20,24,26H,7-10,14-15H2,(H,33,38)/t18-,20+,24+/m0/s1.
What are the key properties of (1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one?
(1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one has a molecular weight of 532.55 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one is sourced from PubChem (CID 122617164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).