4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one

C18H13NO5 — CID 71577993

IUPAC4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one
SMILESCOC1Oc2cc3c4c(cc5ccccc5c4c2OC1O)NC3=O
InChIInChI=1S/C18H13NO5/c1-22-18-17(21)24-15-12(23-18)7-10-13-11(19-16(10)20)6-8-4-2-3-5-9(8)14(13)15/h2-7,17-18,21H,1H3,(H,19,20)
InChIKeyZOSFDQDJCWVSSW-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.62
Rot. Bonds1

About 4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one

4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one (PubChem CID 71577993) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is 4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one.

Molecular Properties

Compound Name4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one
PubChem CID71577993
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one
SMILESCOC1Oc2cc3c4c(cc5ccccc5c4c2OC1O)NC3=O
InChIInChI=1S/C18H13NO5/c1-22-18-17(21)24-15-12(23-18)7-10-13-11(19-16(10)20)6-8-4-2-3-5-9(8)14(13)15/h2-7,17-18,21H,1H3,(H,19,20)
InChIKeyZOSFDQDJCWVSSW-UHFFFAOYSA-N
XLogP2.62
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one?
The IUPAC name of 4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one (CID 71577993) is 4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one.
What is the SMILES notation for 4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one?
The canonical SMILES for 4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one is COC1Oc2cc3c4c(cc5ccccc5c4c2OC1O)NC3=O.
What is the InChIKey of 4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one?
The InChIKey is ZOSFDQDJCWVSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5/c1-22-18-17(21)24-15-12(23-18)7-10-13-11(19-16(10)20)6-8-4-2-3-5-9(8)14(13)15/h2-7,17-18,21H,1H3,(H,19,20).
What are the key properties of 4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one?
4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one has a molecular weight of 323.30 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methoxy-3,6-dioxa-11-azapentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2(7),8,12,14,16,18-heptaen-10-one is sourced from PubChem (CID 71577993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).