19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one

C18H11NO5 — CID 134937805

IUPAC19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one
SMILESCOc1cc2ccnc3c2c(c1O)-c1cc2c(cc1C3=O)OCO2
InChIInChI=1S/C18H11NO5/c1-22-13-4-8-2-3-19-16-14(8)15(18(13)21)9-5-11-12(24-7-23-11)6-10(9)17(16)20/h2-6,21H,7H2,1H3
InChIKeyRJGIDGYINGJHBF-UHFFFAOYSA-N
MW321.29 g/mol
LogP2.89
Rot. Bonds1

About 19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one

19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one (PubChem CID 134937805) has the molecular formula C18H11NO5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one.

Molecular Properties

Compound Name19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one
PubChem CID134937805
Molecular FormulaC18H11NO5
Molecular Weight321.29 g/mol
Exact Mass321.06
IUPAC Name19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one
SMILESCOc1cc2ccnc3c2c(c1O)-c1cc2c(cc1C3=O)OCO2
InChIInChI=1S/C18H11NO5/c1-22-13-4-8-2-3-19-16-14(8)15(18(13)21)9-5-11-12(24-7-23-11)6-10(9)17(16)20/h2-6,21H,7H2,1H3
InChIKeyRJGIDGYINGJHBF-UHFFFAOYSA-N
XLogP2.89
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one?
The IUPAC name of 19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one (CID 134937805) is 19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one.
What is the SMILES notation for 19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one?
The canonical SMILES for 19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one is COc1cc2ccnc3c2c(c1O)-c1cc2c(cc1C3=O)OCO2.
What is the InChIKey of 19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one?
The InChIKey is RJGIDGYINGJHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5/c1-22-13-4-8-2-3-19-16-14(8)15(18(13)21)9-5-11-12(24-7-23-11)6-10(9)17(16)20/h2-6,21H,7H2,1H3.
What are the key properties of 19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one?
19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one has a molecular weight of 321.29 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-hydroxy-18-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one is sourced from PubChem (CID 134937805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).