(5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole

C26H23BrFN3O — CID 161468669

IUPAC(5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccc(F)cc4)nn3-c3ccc(Br)cc3)CC[C@H]12
InChIInChI=1S/C26H23BrFN3O/c1-15-22-12-11-21-23(16-3-7-19(28)8-4-16)30-31(20-9-5-18(27)6-10-20)25(21)26(22,2)13-17-14-29-32-24(15)17/h3-10,14-15,22H,11-13H2,1-2H3/t15-,22-,26-/m1/s1
InChIKeySSKSLOYJAWTRPT-MSRSRUENSA-N
MW492.39 g/mol
LogP6.61
Rot. Bonds2

About (5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole

(5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (PubChem CID 161468669) has the molecular formula C26H23BrFN3O and a molecular weight of 492.39 g/mol. Its IUPAC name is (5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.

Molecular Properties

Compound Name(5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
PubChem CID161468669
Molecular FormulaC26H23BrFN3O
Molecular Weight492.39 g/mol
Exact Mass491.10
IUPAC Name(5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccc(F)cc4)nn3-c3ccc(Br)cc3)CC[C@H]12
InChIInChI=1S/C26H23BrFN3O/c1-15-22-12-11-21-23(16-3-7-19(28)8-4-16)30-31(20-9-5-18(27)6-10-20)25(21)26(22,2)13-17-14-29-32-24(15)17/h3-10,14-15,22H,11-13H2,1-2H3/t15-,22-,26-/m1/s1
InChIKeySSKSLOYJAWTRPT-MSRSRUENSA-N
XLogP6.61
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The IUPAC name of (5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (CID 161468669) is (5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.
What is the SMILES notation for (5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The canonical SMILES for (5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is C[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccc(F)cc4)nn3-c3ccc(Br)cc3)CC[C@H]12.
What is the InChIKey of (5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The InChIKey is SSKSLOYJAWTRPT-MSRSRUENSA-N. The full InChI is InChI=1S/C26H23BrFN3O/c1-15-22-12-11-21-23(16-3-7-19(28)8-4-16)30-31(20-9-5-18(27)6-10-20)25(21)26(22,2)13-17-14-29-32-24(15)17/h3-10,14-15,22H,11-13H2,1-2H3/t15-,22-,26-/m1/s1.
What are the key properties of (5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
(5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole has a molecular weight of 492.39 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is sourced from PubChem (CID 161468669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).