(2E)-2-hydroxyimino-6-(pyrazin-2-ylmethyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-9-one

C17H13N5O2 — CID 170208412

IUPAC(2E)-2-hydroxyimino-6-(pyrazin-2-ylmethyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-9-one
SMILESO=C1Cc2c(ncn2Cc2cnccn2)/C(=N/O)c2ccccc21
InChIInChI=1S/C17H13N5O2/c23-15-7-14-17(16(21-24)13-4-2-1-3-12(13)15)20-10-22(14)9-11-8-18-5-6-19-11/h1-6,8,10,24H,7,9H2/b21-16+
InChIKeySDHBFDUIPJUNBO-LTGZKZEYSA-N
MW319.32 g/mol
LogP1.69
Rot. Bonds2

About (2E)-2-hydroxyimino-6-(pyrazin-2-ylmethyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-9-one

(2E)-2-hydroxyimino-6-(pyrazin-2-ylmethyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-9-one (PubChem CID 170208412) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-6-(pyrazin-2-ylmethyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-9-one.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-6-(pyrazin-2-ylmethyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-9-one
PubChem CID170208412
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Name(2E)-2-hydroxyimino-6-(pyrazin-2-ylmethyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-9-one
SMILESO=C1Cc2c(ncn2Cc2cnccn2)/C(=N/O)c2ccccc21
InChIInChI=1S/C17H13N5O2/c23-15-7-14-17(16(21-24)13-4-2-1-3-12(13)15)20-10-22(14)9-11-8-18-5-6-19-11/h1-6,8,10,24H,7,9H2/b21-16+
InChIKeySDHBFDUIPJUNBO-LTGZKZEYSA-N
XLogP1.69
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-6-(pyrazin-2-ylmethyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-9-one?
The IUPAC name of (2E)-2-hydroxyimino-6-(pyrazin-2-ylmethyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-9-one (CID 170208412) is (2E)-2-hydroxyimino-6-(pyrazin-2-ylmethyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-9-one.
What is the SMILES notation for (2E)-2-hydroxyimino-6-(pyrazin-2-ylmethyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-9-one?
The canonical SMILES for (2E)-2-hydroxyimino-6-(pyrazin-2-ylmethyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-9-one is O=C1Cc2c(ncn2Cc2cnccn2)/C(=N/O)c2ccccc21.
What is the InChIKey of (2E)-2-hydroxyimino-6-(pyrazin-2-ylmethyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-9-one?
The InChIKey is SDHBFDUIPJUNBO-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H13N5O2/c23-15-7-14-17(16(21-24)13-4-2-1-3-12(13)15)20-10-22(14)9-11-8-18-5-6-19-11/h1-6,8,10,24H,7,9H2/b21-16+.
What are the key properties of (2E)-2-hydroxyimino-6-(pyrazin-2-ylmethyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-9-one?
(2E)-2-hydroxyimino-6-(pyrazin-2-ylmethyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-9-one has a molecular weight of 319.32 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-6-(pyrazin-2-ylmethyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-9-one is sourced from PubChem (CID 170208412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).