10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one

C17H16BrN2O2+ — CID 2228435

IUPAC10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one
SMILESNc1[nH+]c2c(c3c1c(=O)oc1ccc(Br)cc13)CCCCC2
InChIInChI=1S/C17H15BrN2O2/c18-9-6-7-13-11(8-9)14-10-4-2-1-3-5-12(10)20-16(19)15(14)17(21)22-13/h6-8H,1-5H2,(H2,19,20)/p+1
InChIKeyOIURTPKXSOEOTR-UHFFFAOYSA-O
MW360.23 g/mol
LogP3.37
Rot. Bonds

About 10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one

10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one (PubChem CID 2228435) has the molecular formula C17H16BrN2O2+ and a molecular weight of 360.23 g/mol. Its IUPAC name is 10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one.

Molecular Properties

Compound Name10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one
PubChem CID2228435
Molecular FormulaC17H16BrN2O2+
Molecular Weight360.23 g/mol
Exact Mass359.04
IUPAC Name10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one
SMILESNc1[nH+]c2c(c3c1c(=O)oc1ccc(Br)cc13)CCCCC2
InChIInChI=1S/C17H15BrN2O2/c18-9-6-7-13-11(8-9)14-10-4-2-1-3-5-12(10)20-16(19)15(14)17(21)22-13/h6-8H,1-5H2,(H2,19,20)/p+1
InChIKeyOIURTPKXSOEOTR-UHFFFAOYSA-O
XLogP3.37
TPSA70.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one?
The IUPAC name of 10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one (CID 2228435) is 10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one.
What is the SMILES notation for 10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one?
The canonical SMILES for 10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one is Nc1[nH+]c2c(c3c1c(=O)oc1ccc(Br)cc13)CCCCC2.
What is the InChIKey of 10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one?
The InChIKey is OIURTPKXSOEOTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15BrN2O2/c18-9-6-7-13-11(8-9)14-10-4-2-1-3-5-12(10)20-16(19)15(14)17(21)22-13/h6-8H,1-5H2,(H2,19,20)/p+1.
What are the key properties of 10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one?
10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one has a molecular weight of 360.23 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-17-bromo-13-oxa-9-azoniatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,14(19),15,17-hexaen-12-one is sourced from PubChem (CID 2228435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).