8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one

C20H11BrN4O3S — CID 11784593

IUPAC8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one
SMILESNC1=C2C(=O)OC3=Nc4ccc(Br)cc4C32c2c([nH]c(=S)n2-c2ccccc2)O1
InChIInChI=1S/C20H11BrN4O3S/c21-9-6-7-12-11(8-9)20-13(17(26)28-18(20)23-12)15(22)27-16-14(20)25(19(29)24-16)10-4-2-1-3-5-10/h1-8H,22H2,(H,24,29)
InChIKeyBPYBJSYORBRWIN-UHFFFAOYSA-N
MW467.30 g/mol
LogP3.75
Rot. Bonds1

About 8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one

8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one (PubChem CID 11784593) has the molecular formula C20H11BrN4O3S and a molecular weight of 467.30 g/mol. Its IUPAC name is 8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one.

Molecular Properties

Compound Name8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one
PubChem CID11784593
Molecular FormulaC20H11BrN4O3S
Molecular Weight467.30 g/mol
Exact Mass465.97
IUPAC Name8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one
SMILESNC1=C2C(=O)OC3=Nc4ccc(Br)cc4C32c2c([nH]c(=S)n2-c2ccccc2)O1
InChIInChI=1S/C20H11BrN4O3S/c21-9-6-7-12-11(8-9)20-13(17(26)28-18(20)23-12)15(22)27-16-14(20)25(19(29)24-16)10-4-2-1-3-5-10/h1-8H,22H2,(H,24,29)
InChIKeyBPYBJSYORBRWIN-UHFFFAOYSA-N
XLogP3.75
TPSA94.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one?
The IUPAC name of 8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one (CID 11784593) is 8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one.
What is the SMILES notation for 8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one?
The canonical SMILES for 8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one is NC1=C2C(=O)OC3=Nc4ccc(Br)cc4C32c2c([nH]c(=S)n2-c2ccccc2)O1.
What is the InChIKey of 8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one?
The InChIKey is BPYBJSYORBRWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrN4O3S/c21-9-6-7-12-11(8-9)20-13(17(26)28-18(20)23-12)15(22)27-16-14(20)25(19(29)24-16)10-4-2-1-3-5-10/h1-8H,22H2,(H,24,29).
What are the key properties of 8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one?
8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one has a molecular weight of 467.30 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one is sourced from PubChem (CID 11784593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).