2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione

C19H9NO5 — CID 25232688

IUPAC2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione
SMILESO=c1c2[nH]c3c(=O)oc4ccccc4c3oc=2c(=O)c2ccccc12
InChIInChI=1S/C19H9NO5/c21-15-9-5-1-2-6-10(9)16(22)18-13(15)20-14-17(25-18)11-7-3-4-8-12(11)24-19(14)23/h1-8,20H
InChIKeyHMUPQVGXJCPRFC-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.47
Rot. Bonds

About 2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione

2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione (PubChem CID 25232688) has the molecular formula C19H9NO5 and a molecular weight of 331.28 g/mol. Its IUPAC name is 2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione.

Molecular Properties

Compound Name2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione
PubChem CID25232688
Molecular FormulaC19H9NO5
Molecular Weight331.28 g/mol
Exact Mass331.05
IUPAC Name2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione
SMILESO=c1c2[nH]c3c(=O)oc4ccccc4c3oc=2c(=O)c2ccccc12
InChIInChI=1S/C19H9NO5/c21-15-9-5-1-2-6-10(9)16(22)18-13(15)20-14-17(25-18)11-7-3-4-8-12(11)24-19(14)23/h1-8,20H
InChIKeyHMUPQVGXJCPRFC-UHFFFAOYSA-N
XLogP2.47
TPSA93.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione with MolForge

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Related Compounds

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CID 46873555
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CID 118248383
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CID 146170101

Frequently Asked Questions

What is the IUPAC name of 2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione?
The IUPAC name of 2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione (CID 25232688) is 2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione.
What is the SMILES notation for 2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione?
The canonical SMILES for 2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione is O=c1c2[nH]c3c(=O)oc4ccccc4c3oc=2c(=O)c2ccccc12.
What is the InChIKey of 2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione?
The InChIKey is HMUPQVGXJCPRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9NO5/c21-15-9-5-1-2-6-10(9)16(22)18-13(15)20-14-17(25-18)11-7-3-4-8-12(11)24-19(14)23/h1-8,20H.
What are the key properties of 2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione?
2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione has a molecular weight of 331.28 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-dioxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,16,18,20-octaene-11,15,22-trione is sourced from PubChem (CID 25232688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).