5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione

C17H9NO4 — CID 10541575

IUPAC5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione
SMILESO=C1c2ccccc2C(=O)c2c1[nH]c1cc3c(cc21)OCO3
InChIInChI=1S/C17H9NO4/c19-16-8-3-1-2-4-9(8)17(20)15-14(16)10-5-12-13(22-7-21-12)6-11(10)18-15/h1-6,18H,7H2
InChIKeyPCXISZRYMULEOV-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.67
Rot. Bonds

About 5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione

5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione (PubChem CID 10541575) has the molecular formula C17H9NO4 and a molecular weight of 291.26 g/mol. Its IUPAC name is 5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione.

Molecular Properties

Compound Name5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione
PubChem CID10541575
Molecular FormulaC17H9NO4
Molecular Weight291.26 g/mol
Exact Mass291.05
IUPAC Name5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione
SMILESO=C1c2ccccc2C(=O)c2c1[nH]c1cc3c(cc21)OCO3
InChIInChI=1S/C17H9NO4/c19-16-8-3-1-2-4-9(8)17(20)15-14(16)10-5-12-13(22-7-21-12)6-11(10)18-15/h1-6,18H,7H2
InChIKeyPCXISZRYMULEOV-UHFFFAOYSA-N
XLogP2.67
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione with MolForge

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Related Compounds

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methyl 6,11-dioxo-5H-benzo[b]carbazole-2-carboxylate
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4-(hydroxymethyl)-1H-indeno[2,1-b]pyridine-2,9-dione
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7H-benzo[c]carbazole-5,6-dione
CID 11207363
8-(3-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 71770295
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CID 54726414
2-phenyl-3-(2-phenyl-1H-indol-3-yl)-1H-benzo[f]indole-4,9-dione
CID 171393922
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Frequently Asked Questions

What is the IUPAC name of 5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione?
The IUPAC name of 5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione (CID 10541575) is 5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione.
What is the SMILES notation for 5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione?
The canonical SMILES for 5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione is O=C1c2ccccc2C(=O)c2c1[nH]c1cc3c(cc21)OCO3.
What is the InChIKey of 5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione?
The InChIKey is PCXISZRYMULEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NO4/c19-16-8-3-1-2-4-9(8)17(20)15-14(16)10-5-12-13(22-7-21-12)6-11(10)18-15/h1-6,18H,7H2.
What are the key properties of 5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione?
5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione has a molecular weight of 291.26 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dioxa-11-azapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),9,14,16,18-heptaene-13,20-dione is sourced from PubChem (CID 10541575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).