15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one

C13H11N3O4 — CID 176507312

IUPAC15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one
SMILESNC1=NC2CC(N1)c1c(cc(O)c3ccc(=O)oc13)O2
InChIInChI=1S/C13H11N3O4/c14-13-15-6-3-9(16-13)19-8-4-7(17)5-1-2-10(18)20-12(5)11(6)8/h1-2,4,6,9,17H,3H2,(H3,14,15,16)
InChIKeySWBMJQPGSVLCHB-UHFFFAOYSA-N
MW273.25 g/mol
LogP0.57
Rot. Bonds

About 15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one

15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one (PubChem CID 176507312) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one.

Molecular Properties

Compound Name15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one
PubChem CID176507312
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one
SMILESNC1=NC2CC(N1)c1c(cc(O)c3ccc(=O)oc13)O2
InChIInChI=1S/C13H11N3O4/c14-13-15-6-3-9(16-13)19-8-4-7(17)5-1-2-10(18)20-12(5)11(6)8/h1-2,4,6,9,17H,3H2,(H3,14,15,16)
InChIKeySWBMJQPGSVLCHB-UHFFFAOYSA-N
XLogP0.57
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one?
The IUPAC name of 15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one (CID 176507312) is 15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one.
What is the SMILES notation for 15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one?
The canonical SMILES for 15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one is NC1=NC2CC(N1)c1c(cc(O)c3ccc(=O)oc13)O2.
What is the InChIKey of 15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one?
The InChIKey is SWBMJQPGSVLCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c14-13-15-6-3-9(16-13)19-8-4-7(17)5-1-2-10(18)20-12(5)11(6)8/h1-2,4,6,9,17H,3H2,(H3,14,15,16).
What are the key properties of 15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one?
15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one has a molecular weight of 273.25 g/mol, XLogP of 0.57, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one is sourced from PubChem (CID 176507312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).