(4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one

C29H27ClF2N4O3 — CID 121461259

About (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one

(4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one (PubChem CID 121461259) has the molecular formula C29H27ClF2N4O3 and a molecular weight of 553.01 g/mol. Its IUPAC name is (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one.

Molecular Properties

• Compound Name: (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one
• PubChem CID: 121461259
• Molecular Formula: C29H27ClF2N4O3
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.17
• IUPAC Name: (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one
• SMILES: CC1OC(=O)[C@@]12CC[C@@H](c1nc(-c3ccc([C@@](C)(O)c4cccc(C(F)F)c4)cc3)c3c(N)ncc(Cl)n13)C2
• InChI: InChI=1S/C29H27ClF2N4O3/c1-15-29(27(37)39-15)11-10-18(13-29)26-35-22(23-25(33)34-14-21(30)36(23)26)16-6-8-19(9-7-16)28(2,38)20-5-3-4-17(12-20)24(31)32/h3-9,12,14-15,18,24,38H,10-11,13H2,1-2H3,(H2,33,34)/t15?,18-,28-,29-/m1/s1
• InChIKey: GKJAEYGGXKJEFH-XDRDDIGHSA-N
• XLogP: 6.02
• TPSA: 102.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one?

The IUPAC name of (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one (CID 121461259) is (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one.

What is the SMILES notation for (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one?

The canonical SMILES for (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one is CC1OC(=O)[C@@]12CC[C@@H](c1nc(-c3ccc([C@@](C)(O)c4cccc(C(F)F)c4)cc3)c3c(N)ncc(Cl)n13)C2.

What is the InChIKey of (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one?

The InChIKey is GKJAEYGGXKJEFH-XDRDDIGHSA-N. The full InChI is InChI=1S/C29H27ClF2N4O3/c1-15-29(27(37)39-15)11-10-18(13-29)26-35-22(23-25(33)34-14-21(30)36(23)26)16-6-8-19(9-7-16)28(2,38)20-5-3-4-17(12-20)24(31)32/h3-9,12,14-15,18,24,38H,10-11,13H2,1-2H3,(H2,33,34)/t15?,18-,28-,29-/m1/s1.

What are the key properties of (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one?

(4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one has a molecular weight of 553.01 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R)-6-[8-amino-5-chloro-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2-oxaspiro[3.4]octan-3-one is sourced from PubChem (CID 121461259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).