3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine

C21H8Br2F5NO — CID 145420586

IUPAC3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1c(F)c(F)c(C2Oc3cc(Br)ccc3-c3cc4cc(Br)ccc4n32)c(F)c1F
InChIInChI=1S/C21H8Br2F5NO/c22-9-2-4-12-8(5-9)6-13-11-3-1-10(23)7-14(11)30-21(29(12)13)15-16(24)18(26)20(28)19(27)17(15)25/h1-7,21H
InChIKeyPPRWWJIFEDUANL-UHFFFAOYSA-N
MW545.10 g/mol
LogP7.47
Rot. Bonds1

About 3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine

3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 145420586) has the molecular formula C21H8Br2F5NO and a molecular weight of 545.10 g/mol. Its IUPAC name is 3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID145420586
Molecular FormulaC21H8Br2F5NO
Molecular Weight545.10 g/mol
Exact Mass542.89
IUPAC Name3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1c(F)c(F)c(C2Oc3cc(Br)ccc3-c3cc4cc(Br)ccc4n32)c(F)c1F
InChIInChI=1S/C21H8Br2F5NO/c22-9-2-4-12-8(5-9)6-13-11-3-1-10(23)7-14(11)30-21(29(12)13)15-16(24)18(26)20(28)19(27)17(15)25/h1-7,21H
InChIKeyPPRWWJIFEDUANL-UHFFFAOYSA-N
XLogP7.47
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.10
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine 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 3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine (CID 145420586) is 3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine is Fc1c(F)c(F)c(C2Oc3cc(Br)ccc3-c3cc4cc(Br)ccc4n32)c(F)c1F.
What is the InChIKey of 3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is PPRWWJIFEDUANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8Br2F5NO/c22-9-2-4-12-8(5-9)6-13-11-3-1-10(23)7-14(11)30-21(29(12)13)15-16(24)18(26)20(28)19(27)17(15)25/h1-7,21H.
What are the key properties of 3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine?
3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 545.10 g/mol, XLogP of 7.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 145420586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).