[(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium

C20H16BrN3O3+2 — CID 7057435

IUPAC[(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium
SMILES[NH3+][C@H]1[NH+]=CNC2=C1[C@@H](c1ccc(Br)cc1)c1c(c3ccccc3oc1=O)O2
InChIInChI=1S/C20H14BrN3O3/c21-11-7-5-10(6-8-11)14-15-17(27-19-16(14)18(22)23-9-24-19)12-3-1-2-4-13(12)26-20(15)25/h1-9,14,18H,22H2,(H,23,24)/p+2/t14-,18-/m0/s1
InChIKeyYJVGAFBGULKMPT-KSSFIOAISA-P
MW426.27 g/mol
LogP0.57
Rot. Bonds1

About [(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium

[(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium (PubChem CID 7057435) has the molecular formula C20H16BrN3O3+2 and a molecular weight of 426.27 g/mol. Its IUPAC name is [(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium.

Molecular Properties

Compound Name[(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium
PubChem CID7057435
Molecular FormulaC20H16BrN3O3+2
Molecular Weight426.27 g/mol
Exact Mass425.04
IUPAC Name[(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium
SMILES[NH3+][C@H]1[NH+]=CNC2=C1[C@@H](c1ccc(Br)cc1)c1c(c3ccccc3oc1=O)O2
InChIInChI=1S/C20H14BrN3O3/c21-11-7-5-10(6-8-11)14-15-17(27-19-16(14)18(22)23-9-24-19)12-3-1-2-4-13(12)26-20(15)25/h1-9,14,18H,22H2,(H,23,24)/p+2/t14-,18-/m0/s1
InChIKeyYJVGAFBGULKMPT-KSSFIOAISA-P
XLogP0.57
TPSA93.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium?
The IUPAC name of [(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium (CID 7057435) is [(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium.
What is the SMILES notation for [(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium?
The canonical SMILES for [(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium is [NH3+][C@H]1[NH+]=CNC2=C1[C@@H](c1ccc(Br)cc1)c1c(c3ccccc3oc1=O)O2.
What is the InChIKey of [(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium?
The InChIKey is YJVGAFBGULKMPT-KSSFIOAISA-P. The full InChI is InChI=1S/C20H14BrN3O3/c21-11-7-5-10(6-8-11)14-15-17(27-19-16(14)18(22)23-9-24-19)12-3-1-2-4-13(12)26-20(15)25/h1-9,14,18H,22H2,(H,23,24)/p+2/t14-,18-/m0/s1.
What are the key properties of [(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium?
[(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium has a molecular weight of 426.27 g/mol, XLogP of 0.57, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(11R,13S)-11-(4-bromophenyl)-9-oxo-8,18-dioxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),14-hexaen-13-yl]azanium is sourced from PubChem (CID 7057435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).