1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide

C23H20N4O4 — CID 90462164

IUPAC1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
SMILESC=CC(=O)N1CCOc2ccc(NC(=O)c3ccc4cc5n(c4c3)CCNC5=O)cc21
InChIInChI=1S/C23H20N4O4/c1-2-21(28)27-9-10-31-20-6-5-16(13-18(20)27)25-22(29)15-4-3-14-11-19-23(30)24-7-8-26(19)17(14)12-15/h2-6,11-13H,1,7-10H2,(H,24,30)(H,25,29)
InChIKeyZVOLXBONVQFWME-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.55
Rot. Bonds3

About 1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide

1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide (PubChem CID 90462164) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide.

Molecular Properties

Compound Name1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
PubChem CID90462164
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
SMILESC=CC(=O)N1CCOc2ccc(NC(=O)c3ccc4cc5n(c4c3)CCNC5=O)cc21
InChIInChI=1S/C23H20N4O4/c1-2-21(28)27-9-10-31-20-6-5-16(13-18(20)27)25-22(29)15-4-3-14-11-19-23(30)24-7-8-26(19)17(14)12-15/h2-6,11-13H,1,7-10H2,(H,24,30)(H,25,29)
InChIKeyZVOLXBONVQFWME-UHFFFAOYSA-N
XLogP2.55
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
The IUPAC name of 1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide (CID 90462164) is 1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide.
What is the SMILES notation for 1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
The canonical SMILES for 1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide is C=CC(=O)N1CCOc2ccc(NC(=O)c3ccc4cc5n(c4c3)CCNC5=O)cc21.
What is the InChIKey of 1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
The InChIKey is ZVOLXBONVQFWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-2-21(28)27-9-10-31-20-6-5-16(13-18(20)27)25-22(29)15-4-3-14-11-19-23(30)24-7-8-26(19)17(14)12-15/h2-6,11-13H,1,7-10H2,(H,24,30)(H,25,29).
What are the key properties of 1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide is sourced from PubChem (CID 90462164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).