8-(2-amino-4-oxopent-2-en-3-yl)-9-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazino[2,3-c]quinolin-2-one

C25H21F3N4O4 — CID 162597775

IUPAC8-(2-amino-4-oxopent-2-en-3-yl)-9-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazino[2,3-c]quinolin-2-one
SMILESCOc1cc2c(cc1C(C(C)=O)=C(C)N)ncc1ncc(=O)n(Cc3ccc(OC(F)(F)F)cc3)c12
InChIInChI=1S/C25H21F3N4O4/c1-13(29)23(14(2)33)18-8-19-17(9-21(18)35-3)24-20(10-30-19)31-11-22(34)32(24)12-15-4-6-16(7-5-15)36-25(26,27)28/h4-11H,12,29H2,1-3H3
InChIKeyHXQNLBVLNHYWGV-UHFFFAOYSA-N
MW498.46 g/mol
LogP4.18
Rot. Bonds6

About 8-(2-amino-4-oxopent-2-en-3-yl)-9-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazino[2,3-c]quinolin-2-one

8-(2-amino-4-oxopent-2-en-3-yl)-9-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazino[2,3-c]quinolin-2-one (PubChem CID 162597775) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 8-(2-amino-4-oxopent-2-en-3-yl)-9-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazino[2,3-c]quinolin-2-one.

Molecular Properties

Compound Name8-(2-amino-4-oxopent-2-en-3-yl)-9-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazino[2,3-c]quinolin-2-one
PubChem CID162597775
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name8-(2-amino-4-oxopent-2-en-3-yl)-9-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazino[2,3-c]quinolin-2-one
SMILESCOc1cc2c(cc1C(C(C)=O)=C(C)N)ncc1ncc(=O)n(Cc3ccc(OC(F)(F)F)cc3)c12
InChIInChI=1S/C25H21F3N4O4/c1-13(29)23(14(2)33)18-8-19-17(9-21(18)35-3)24-20(10-30-19)31-11-22(34)32(24)12-15-4-6-16(7-5-15)36-25(26,27)28/h4-11H,12,29H2,1-3H3
InChIKeyHXQNLBVLNHYWGV-UHFFFAOYSA-N
XLogP4.18
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-amino-4-oxopent-2-en-3-yl)-9-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazino[2,3-c]quinolin-2-one?
The IUPAC name of 8-(2-amino-4-oxopent-2-en-3-yl)-9-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazino[2,3-c]quinolin-2-one (CID 162597775) is 8-(2-amino-4-oxopent-2-en-3-yl)-9-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazino[2,3-c]quinolin-2-one.
What is the SMILES notation for 8-(2-amino-4-oxopent-2-en-3-yl)-9-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazino[2,3-c]quinolin-2-one?
The canonical SMILES for 8-(2-amino-4-oxopent-2-en-3-yl)-9-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazino[2,3-c]quinolin-2-one is COc1cc2c(cc1C(C(C)=O)=C(C)N)ncc1ncc(=O)n(Cc3ccc(OC(F)(F)F)cc3)c12.
What is the InChIKey of 8-(2-amino-4-oxopent-2-en-3-yl)-9-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazino[2,3-c]quinolin-2-one?
The InChIKey is HXQNLBVLNHYWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-13(29)23(14(2)33)18-8-19-17(9-21(18)35-3)24-20(10-30-19)31-11-22(34)32(24)12-15-4-6-16(7-5-15)36-25(26,27)28/h4-11H,12,29H2,1-3H3.
What are the key properties of 8-(2-amino-4-oxopent-2-en-3-yl)-9-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazino[2,3-c]quinolin-2-one?
8-(2-amino-4-oxopent-2-en-3-yl)-9-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazino[2,3-c]quinolin-2-one has a molecular weight of 498.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-amino-4-oxopent-2-en-3-yl)-9-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazino[2,3-c]quinolin-2-one is sourced from PubChem (CID 162597775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).