9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone

C16H8N4O5 — CID 102348712

IUPAC9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone
SMILESO=c1[nH]c(=O)c2c1c1[nH]c3ncccc3c1c1c(=O)n(CO)c(=O)c21
InChIInChI=1S/C16H8N4O5/c21-4-20-15(24)8-6-5-2-1-3-17-12(5)18-11(6)10-7(9(8)16(20)25)13(22)19-14(10)23/h1-3,21H,4H2,(H,17,18)(H,19,22,23)
InChIKeyCSFAEEVLZJYBBQ-UHFFFAOYSA-N
MW336.26 g/mol
LogP-0.58
Rot. Bonds1

About 9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone

9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone (PubChem CID 102348712) has the molecular formula C16H8N4O5 and a molecular weight of 336.26 g/mol. Its IUPAC name is 9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone.

Molecular Properties

Compound Name9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone
PubChem CID102348712
Molecular FormulaC16H8N4O5
Molecular Weight336.26 g/mol
Exact Mass336.05
IUPAC Name9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone
SMILESO=c1[nH]c(=O)c2c1c1[nH]c3ncccc3c1c1c(=O)n(CO)c(=O)c21
InChIInChI=1S/C16H8N4O5/c21-4-20-15(24)8-6-5-2-1-3-17-12(5)18-11(6)10-7(9(8)16(20)25)13(22)19-14(10)23/h1-3,21H,4H2,(H,17,18)(H,19,22,23)
InChIKeyCSFAEEVLZJYBBQ-UHFFFAOYSA-N
XLogP-0.58
TPSA137.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone?
The IUPAC name of 9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone (CID 102348712) is 9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone.
What is the SMILES notation for 9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone?
The canonical SMILES for 9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone is O=c1[nH]c(=O)c2c1c1[nH]c3ncccc3c1c1c(=O)n(CO)c(=O)c21.
What is the InChIKey of 9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone?
The InChIKey is CSFAEEVLZJYBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N4O5/c21-4-20-15(24)8-6-5-2-1-3-17-12(5)18-11(6)10-7(9(8)16(20)25)13(22)19-14(10)23/h1-3,21H,4H2,(H,17,18)(H,19,22,23).
What are the key properties of 9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone?
9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone has a molecular weight of 336.26 g/mol, XLogP of -0.58, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-4,9,17,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-3,5,8,10-tetrone is sourced from PubChem (CID 102348712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).