17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one

C16H11NO4 — CID 15726642

IUPAC17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one
SMILESO=c1c2cc3c(cc2c2cc(O)cc4c2n1CC4)OCO3
InChIInChI=1S/C16H11NO4/c18-9-3-8-1-2-17-15(8)11(4-9)10-5-13-14(21-7-20-13)6-12(10)16(17)19/h3-6,18H,1-2,7H2
InChIKeyNWZKRWMIPYQRHP-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.15
Rot. Bonds

About 17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one

17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one (PubChem CID 15726642) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one.

Molecular Properties

Compound Name17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one
PubChem CID15726642
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one
SMILESO=c1c2cc3c(cc2c2cc(O)cc4c2n1CC4)OCO3
InChIInChI=1S/C16H11NO4/c18-9-3-8-1-2-17-15(8)11(4-9)10-5-13-14(21-7-20-13)6-12(10)16(17)19/h3-6,18H,1-2,7H2
InChIKeyNWZKRWMIPYQRHP-UHFFFAOYSA-N
XLogP2.15
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one?
The IUPAC name of 17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one (CID 15726642) is 17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one.
What is the SMILES notation for 17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one?
The canonical SMILES for 17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one is O=c1c2cc3c(cc2c2cc(O)cc4c2n1CC4)OCO3.
What is the InChIKey of 17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one?
The InChIKey is NWZKRWMIPYQRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-9-3-8-1-2-17-15(8)11(4-9)10-5-13-14(21-7-20-13)6-12(10)16(17)19/h3-6,18H,1-2,7H2.
What are the key properties of 17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one?
17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one has a molecular weight of 281.27 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one is sourced from PubChem (CID 15726642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).