4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

C30H34F3N9O4 — CID 121456215

IUPAC4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@H]2CN3C(=O)CN(C(C)C)C[C@@H]3CO2)n2ccnc(N)c12
InChIInChI=1S/C30H34F3N9O4/c1-5-45-20-10-17(29(44)36-23-11-22(30(31,32)33)39(4)38-23)6-7-19(20)25-26-27(34)35-8-9-41(26)28(37-25)21-13-42-18(15-46-21)12-40(16(2)3)14-24(42)43/h6-11,16,18,21H,5,12-15H2,1-4H3,(H2,34,35)(H,36,38,44)/t18-,21-/m1/s1
InChIKeySTEZFBZPVDWMFC-WIYYLYMNSA-N
MW641.66 g/mol
LogP3.37
Rot. Bonds7

About 4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (PubChem CID 121456215) has the molecular formula C30H34F3N9O4 and a molecular weight of 641.66 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
PubChem CID121456215
Molecular FormulaC30H34F3N9O4
Molecular Weight641.66 g/mol
Exact Mass641.27
IUPAC Name4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@H]2CN3C(=O)CN(C(C)C)C[C@@H]3CO2)n2ccnc(N)c12
InChIInChI=1S/C30H34F3N9O4/c1-5-45-20-10-17(29(44)36-23-11-22(30(31,32)33)39(4)38-23)6-7-19(20)25-26-27(34)35-8-9-41(26)28(37-25)21-13-42-18(15-46-21)12-40(16(2)3)14-24(42)43/h6-11,16,18,21H,5,12-15H2,1-4H3,(H2,34,35)(H,36,38,44)/t18-,21-/m1/s1
InChIKeySTEZFBZPVDWMFC-WIYYLYMNSA-N
XLogP3.37
TPSA145.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.66
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (CID 121456215) is 4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@H]2CN3C(=O)CN(C(C)C)C[C@@H]3CO2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The InChIKey is STEZFBZPVDWMFC-WIYYLYMNSA-N. The full InChI is InChI=1S/C30H34F3N9O4/c1-5-45-20-10-17(29(44)36-23-11-22(30(31,32)33)39(4)38-23)6-7-19(20)25-26-27(34)35-8-9-41(26)28(37-25)21-13-42-18(15-46-21)12-40(16(2)3)14-24(42)43/h6-11,16,18,21H,5,12-15H2,1-4H3,(H2,34,35)(H,36,38,44)/t18-,21-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide has a molecular weight of 641.66 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R,9aR)-6-oxo-8-propan-2-yl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 121456215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).