4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,6,8,10(20),11(19),15,17-heptaene-3,5,12,14-tetrone

C18H8N2O4 — CID 123961034

IUPAC4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,6,8,10(20),11(19),15,17-heptaene-3,5,12,14-tetrone
SMILESO=c1[nH]c(=O)c2c3cccc4c(=O)[nH]c(=O)c(c5cccc1c52)c43
InChIInChI=1S/C18H8N2O4/c21-15-9-5-1-3-7-11(9)14(18(24)19-15)8-4-2-6-10-12(8)13(7)17(23)20-16(10)22/h1-6H,(H,19,21,24)(H,20,22,23)
InChIKeyGBBBCCSVJRPVGY-UHFFFAOYSA-N
MW316.27 g/mol
LogP1.27
Rot. Bonds

About 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,6,8,10(20),11(19),15,17-heptaene-3,5,12,14-tetrone

4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,6,8,10(20),11(19),15,17-heptaene-3,5,12,14-tetrone (PubChem CID 123961034) has the molecular formula C18H8N2O4 and a molecular weight of 316.27 g/mol. Its IUPAC name is 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,6,8,10(20),11(19),15,17-heptaene-3,5,12,14-tetrone.

Molecular Properties

Compound Name4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,6,8,10(20),11(19),15,17-heptaene-3,5,12,14-tetrone
PubChem CID123961034
Molecular FormulaC18H8N2O4
Molecular Weight316.27 g/mol
Exact Mass316.05
IUPAC Name4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,6,8,10(20),11(19),15,17-heptaene-3,5,12,14-tetrone
SMILESO=c1[nH]c(=O)c2c3cccc4c(=O)[nH]c(=O)c(c5cccc1c52)c43
InChIInChI=1S/C18H8N2O4/c21-15-9-5-1-3-7-11(9)14(18(24)19-15)8-4-2-6-10-12(8)13(7)17(23)20-16(10)22/h1-6H,(H,19,21,24)(H,20,22,23)
InChIKeyGBBBCCSVJRPVGY-UHFFFAOYSA-N
XLogP1.27
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,6,8,10(20),11(19),15,17-heptaene-3,5,12,14-tetrone?
The IUPAC name of 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,6,8,10(20),11(19),15,17-heptaene-3,5,12,14-tetrone (CID 123961034) is 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,6,8,10(20),11(19),15,17-heptaene-3,5,12,14-tetrone.
What is the SMILES notation for 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,6,8,10(20),11(19),15,17-heptaene-3,5,12,14-tetrone?
The canonical SMILES for 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,6,8,10(20),11(19),15,17-heptaene-3,5,12,14-tetrone is O=c1[nH]c(=O)c2c3cccc4c(=O)[nH]c(=O)c(c5cccc1c52)c43.
What is the InChIKey of 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,6,8,10(20),11(19),15,17-heptaene-3,5,12,14-tetrone?
The InChIKey is GBBBCCSVJRPVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8N2O4/c21-15-9-5-1-3-7-11(9)14(18(24)19-15)8-4-2-6-10-12(8)13(7)17(23)20-16(10)22/h1-6H,(H,19,21,24)(H,20,22,23).
What are the key properties of 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,6,8,10(20),11(19),15,17-heptaene-3,5,12,14-tetrone?
4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,6,8,10(20),11(19),15,17-heptaene-3,5,12,14-tetrone has a molecular weight of 316.27 g/mol, XLogP of 1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,6,8,10(20),11(19),15,17-heptaene-3,5,12,14-tetrone is sourced from PubChem (CID 123961034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).