20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one

C19H19NO4 — CID 163012859

IUPAC20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one
SMILESCOC1C=CC2=CCN3CCC(=O)c4cc5c(cc4C23C1)OCO5
InChIInChI=1S/C19H19NO4/c1-22-13-3-2-12-4-6-20-7-5-16(21)14-8-17-18(24-11-23-17)9-15(14)19(12,20)10-13/h2-4,8-9,13H,5-7,10-11H2,1H3
InChIKeyDOJXTMYNRCGFBG-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.41
Rot. Bonds1

About 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one

20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one (PubChem CID 163012859) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one.

Molecular Properties

Compound Name20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one
PubChem CID163012859
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one
SMILESCOC1C=CC2=CCN3CCC(=O)c4cc5c(cc4C23C1)OCO5
InChIInChI=1S/C19H19NO4/c1-22-13-3-2-12-4-6-20-7-5-16(21)14-8-17-18(24-11-23-17)9-15(14)19(12,20)10-13/h2-4,8-9,13H,5-7,10-11H2,1H3
InChIKeyDOJXTMYNRCGFBG-UHFFFAOYSA-N
XLogP2.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one?
The IUPAC name of 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one (CID 163012859) is 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one.
What is the SMILES notation for 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one?
The canonical SMILES for 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one is COC1C=CC2=CCN3CCC(=O)c4cc5c(cc4C23C1)OCO5.
What is the InChIKey of 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one?
The InChIKey is DOJXTMYNRCGFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-22-13-3-2-12-4-6-20-7-5-16(21)14-8-17-18(24-11-23-17)9-15(14)19(12,20)10-13/h2-4,8-9,13H,5-7,10-11H2,1H3.
What are the key properties of 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one?
20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one has a molecular weight of 325.36 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaen-11-one is sourced from PubChem (CID 163012859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).