4-[2-methylimino-1-(2-methylprop-2-enoyl)-4-pyridinyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbaldehyde

C17H18N4O3 — CID 166886839

IUPAC4-[2-methylimino-1-(2-methylprop-2-enoyl)-4-pyridinyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbaldehyde
SMILESC=C(C)C(=O)n1ccc(N2CCOc3cc(C=O)[nH]c32)c/c1=N\C
InChIInChI=1S/C17H18N4O3/c1-11(2)17(23)21-5-4-13(9-15(21)18-3)20-6-7-24-14-8-12(10-22)19-16(14)20/h4-5,8-10,19H,1,6-7H2,2-3H3/b18-15+
InChIKeyWIJMLJMPFIPCQZ-OBGWFSINSA-N
MW326.36 g/mol
LogP1.91
Rot. Bonds3

About 4-[2-methylimino-1-(2-methylprop-2-enoyl)-4-pyridinyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbaldehyde

4-[2-methylimino-1-(2-methylprop-2-enoyl)-4-pyridinyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbaldehyde (PubChem CID 166886839) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[2-methylimino-1-(2-methylprop-2-enoyl)-4-pyridinyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbaldehyde.

Molecular Properties

Compound Name4-[2-methylimino-1-(2-methylprop-2-enoyl)-4-pyridinyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbaldehyde
PubChem CID166886839
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name4-[2-methylimino-1-(2-methylprop-2-enoyl)-4-pyridinyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbaldehyde
SMILESC=C(C)C(=O)n1ccc(N2CCOc3cc(C=O)[nH]c32)c/c1=N\C
InChIInChI=1S/C17H18N4O3/c1-11(2)17(23)21-5-4-13(9-15(21)18-3)20-6-7-24-14-8-12(10-22)19-16(14)20/h4-5,8-10,19H,1,6-7H2,2-3H3/b18-15+
InChIKeyWIJMLJMPFIPCQZ-OBGWFSINSA-N
XLogP1.91
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methylimino-1-(2-methylprop-2-enoyl)-4-pyridinyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbaldehyde?
The IUPAC name of 4-[2-methylimino-1-(2-methylprop-2-enoyl)-4-pyridinyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbaldehyde (CID 166886839) is 4-[2-methylimino-1-(2-methylprop-2-enoyl)-4-pyridinyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbaldehyde.
What is the SMILES notation for 4-[2-methylimino-1-(2-methylprop-2-enoyl)-4-pyridinyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbaldehyde?
The canonical SMILES for 4-[2-methylimino-1-(2-methylprop-2-enoyl)-4-pyridinyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbaldehyde is C=C(C)C(=O)n1ccc(N2CCOc3cc(C=O)[nH]c32)c/c1=N\C.
What is the InChIKey of 4-[2-methylimino-1-(2-methylprop-2-enoyl)-4-pyridinyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbaldehyde?
The InChIKey is WIJMLJMPFIPCQZ-OBGWFSINSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-11(2)17(23)21-5-4-13(9-15(21)18-3)20-6-7-24-14-8-12(10-22)19-16(14)20/h4-5,8-10,19H,1,6-7H2,2-3H3/b18-15+.
What are the key properties of 4-[2-methylimino-1-(2-methylprop-2-enoyl)-4-pyridinyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbaldehyde?
4-[2-methylimino-1-(2-methylprop-2-enoyl)-4-pyridinyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbaldehyde has a molecular weight of 326.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methylimino-1-(2-methylprop-2-enoyl)-4-pyridinyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbaldehyde is sourced from PubChem (CID 166886839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).