4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H31F3N8O3 — CID 121456415

IUPAC4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(C)(C)N1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)OC[C@H]2C1
InChIInChI=1S/C30H31F3N8O3/c1-29(2,3)39-13-20-16-44-21(14-41(20)23(42)15-39)27-38-24(25-26(34)36-10-11-40(25)27)17-4-6-18(7-5-17)28(43)37-22-12-19(8-9-35-22)30(31,32)33/h4-12,20-21H,13-16H2,1-3H3,(H2,34,36)(H,35,37,43)/t20-,21-/m1/s1
InChIKeyVSFCIEBRKXNVTE-NHCUHLMSSA-N
MW608.63 g/mol
LogP4.03
Rot. Bonds4

About 4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121456415) has the molecular formula C30H31F3N8O3 and a molecular weight of 608.63 g/mol. Its IUPAC name is 4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121456415
Molecular FormulaC30H31F3N8O3
Molecular Weight608.63 g/mol
Exact Mass608.25
IUPAC Name4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(C)(C)N1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)OC[C@H]2C1
InChIInChI=1S/C30H31F3N8O3/c1-29(2,3)39-13-20-16-44-21(14-41(20)23(42)15-39)27-38-24(25-26(34)36-10-11-40(25)27)17-4-6-18(7-5-17)28(43)37-22-12-19(8-9-35-22)30(31,32)33/h4-12,20-21H,13-16H2,1-3H3,(H2,34,36)(H,35,37,43)/t20-,21-/m1/s1
InChIKeyVSFCIEBRKXNVTE-NHCUHLMSSA-N
XLogP4.03
TPSA130.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.63
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

4-[8-amino-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121456415) is 4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC(C)(C)N1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)OC[C@H]2C1.
What is the InChIKey of 4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is VSFCIEBRKXNVTE-NHCUHLMSSA-N. The full InChI is InChI=1S/C30H31F3N8O3/c1-29(2,3)39-13-20-16-44-21(14-41(20)23(42)15-39)27-38-24(25-26(34)36-10-11-40(25)27)17-4-6-18(7-5-17)28(43)37-22-12-19(8-9-35-22)30(31,32)33/h4-12,20-21H,13-16H2,1-3H3,(H2,34,36)(H,35,37,43)/t20-,21-/m1/s1.
What are the key properties of 4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 608.63 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121456415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).