(6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C28H28FN5O2 — CID 121456559

IUPAC(6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(O)(c1ccc(-c2ncn3cc([C@@H]4CC[C@H]5CCC(=O)N5C4)nc(N)c23)cc1)c1cccc(F)c1
InChIInChI=1S/C28H28FN5O2/c1-28(36,20-3-2-4-21(29)13-20)19-8-5-17(6-9-19)25-26-27(30)32-23(15-33(26)16-31-25)18-7-10-22-11-12-24(35)34(22)14-18/h2-6,8-9,13,15-16,18,22,36H,7,10-12,14H2,1H3,(H2,30,32)/t18-,22+,28?/m1/s1
InChIKeyHFQGDMPHNMGEIA-GPDABROOSA-N
MW485.56 g/mol
LogP4.24
Rot. Bonds4

About (6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121456559) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121456559
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(O)(c1ccc(-c2ncn3cc([C@@H]4CC[C@H]5CCC(=O)N5C4)nc(N)c23)cc1)c1cccc(F)c1
InChIInChI=1S/C28H28FN5O2/c1-28(36,20-3-2-4-21(29)13-20)19-8-5-17(6-9-19)25-26-27(30)32-23(15-33(26)16-31-25)18-7-10-22-11-12-24(35)34(22)14-18/h2-6,8-9,13,15-16,18,22,36H,7,10-12,14H2,1H3,(H2,30,32)/t18-,22+,28?/m1/s1
InChIKeyHFQGDMPHNMGEIA-GPDABROOSA-N
XLogP4.24
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121456559) is (6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(O)(c1ccc(-c2ncn3cc([C@@H]4CC[C@H]5CCC(=O)N5C4)nc(N)c23)cc1)c1cccc(F)c1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is HFQGDMPHNMGEIA-GPDABROOSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-28(36,20-3-2-4-21(29)13-20)19-8-5-17(6-9-19)25-26-27(30)32-23(15-33(26)16-31-25)18-7-10-22-11-12-24(35)34(22)14-18/h2-6,8-9,13,15-16,18,22,36H,7,10-12,14H2,1H3,(H2,30,32)/t18-,22+,28?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 485.56 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-[8-amino-1-[4-[1-(3-fluorophenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 121456559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).