N-[4-(5-methylhepta-2,5-dienoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide

C28H28N4O4 — CID 123608319

IUPACN-[4-(5-methylhepta-2,5-dienoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
SMILESCC=C(C)CC=CC(=O)N1CCOc2ccc(NC(=O)c3ccc4cc5n(c4c3)CCNC5=O)cc21
InChIInChI=1S/C28H28N4O4/c1-3-18(2)5-4-6-26(33)32-13-14-36-25-10-9-21(17-23(25)32)30-27(34)20-8-7-19-15-24-28(35)29-11-12-31(24)22(19)16-20/h3-4,6-10,15-17H,5,11-14H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyMUINJBJRYFWNNX-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.27
Rot. Bonds5

About N-[4-(5-methylhepta-2,5-dienoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide

N-[4-(5-methylhepta-2,5-dienoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide (PubChem CID 123608319) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[4-(5-methylhepta-2,5-dienoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide.

Molecular Properties

Compound NameN-[4-(5-methylhepta-2,5-dienoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
PubChem CID123608319
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC NameN-[4-(5-methylhepta-2,5-dienoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
SMILESCC=C(C)CC=CC(=O)N1CCOc2ccc(NC(=O)c3ccc4cc5n(c4c3)CCNC5=O)cc21
InChIInChI=1S/C28H28N4O4/c1-3-18(2)5-4-6-26(33)32-13-14-36-25-10-9-21(17-23(25)32)30-27(34)20-8-7-19-15-24-28(35)29-11-12-31(24)22(19)16-20/h3-4,6-10,15-17H,5,11-14H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyMUINJBJRYFWNNX-UHFFFAOYSA-N
XLogP4.27
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-oxo-N-quinolin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
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7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
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N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-(trifluoromethyl)benzamide
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N-(3,3-dimethyl-2,4-dihydro-1,4-benzoxazin-6-yl)-1-oxospiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide;ethane
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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methylhepta-2,5-dienoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
The IUPAC name of N-[4-(5-methylhepta-2,5-dienoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide (CID 123608319) is N-[4-(5-methylhepta-2,5-dienoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide.
What is the SMILES notation for N-[4-(5-methylhepta-2,5-dienoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
The canonical SMILES for N-[4-(5-methylhepta-2,5-dienoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide is CC=C(C)CC=CC(=O)N1CCOc2ccc(NC(=O)c3ccc4cc5n(c4c3)CCNC5=O)cc21.
What is the InChIKey of N-[4-(5-methylhepta-2,5-dienoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
The InChIKey is MUINJBJRYFWNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-3-18(2)5-4-6-26(33)32-13-14-36-25-10-9-21(17-23(25)32)30-27(34)20-8-7-19-15-24-28(35)29-11-12-31(24)22(19)16-20/h3-4,6-10,15-17H,5,11-14H2,1-2H3,(H,29,35)(H,30,34).
What are the key properties of N-[4-(5-methylhepta-2,5-dienoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
N-[4-(5-methylhepta-2,5-dienoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methylhepta-2,5-dienoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide is sourced from PubChem (CID 123608319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).