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

C28H27BrFN3O — CID 158824806

IUPAC(5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-10a-methyl-6-propyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESCCC[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccc(F)cc4)nn3-c3ccc(Br)cc3)CC[C@H]12
InChIInChI=1S/C28H27BrFN3O/c1-3-4-22-24-14-13-23-25(17-5-9-20(30)10-6-17)32-33(21-11-7-19(29)8-12-21)27(23)28(24,2)15-18-16-31-34-26(18)22/h5-12,16,22,24H,3-4,13-15H2,1-2H3/t22-,24-,28-/m1/s1
InChIKeyLTNCKXXYPFTUTK-MBEZDYHHSA-N
MW520.45 g/mol
LogP7.39
Rot. Bonds4

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

(5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-10a-methyl-6-propyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (PubChem CID 158824806) has the molecular formula C28H27BrFN3O and a molecular weight of 520.45 g/mol. Its IUPAC name is (5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-10a-methyl-6-propyl-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)-10a-methyl-6-propyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
PubChem CID158824806
Molecular FormulaC28H27BrFN3O
Molecular Weight520.45 g/mol
Exact Mass519.13
IUPAC Name(5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-10a-methyl-6-propyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESCCC[C@H]1c2oncc2C[C@@]2(C)c3c(c(-c4ccc(F)cc4)nn3-c3ccc(Br)cc3)CC[C@H]12
InChIInChI=1S/C28H27BrFN3O/c1-3-4-22-24-14-13-23-25(17-5-9-20(30)10-6-17)32-33(21-11-7-19(29)8-12-21)27(23)28(24,2)15-18-16-31-34-26(18)22/h5-12,16,22,24H,3-4,13-15H2,1-2H3/t22-,24-,28-/m1/s1
InChIKeyLTNCKXXYPFTUTK-MBEZDYHHSA-N
XLogP7.39
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.45
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-10a-methyl-6-propyl-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)-10a-methyl-6-propyl-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)-10a-methyl-6-propyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (CID 158824806) is (5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-10a-methyl-6-propyl-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)-10a-methyl-6-propyl-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)-10a-methyl-6-propyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is CCC[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)-10a-methyl-6-propyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The InChIKey is LTNCKXXYPFTUTK-MBEZDYHHSA-N. The full InChI is InChI=1S/C28H27BrFN3O/c1-3-4-22-24-14-13-23-25(17-5-9-20(30)10-6-17)32-33(21-11-7-19(29)8-12-21)27(23)28(24,2)15-18-16-31-34-26(18)22/h5-12,16,22,24H,3-4,13-15H2,1-2H3/t22-,24-,28-/m1/s1.
What are the key properties of (5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-10a-methyl-6-propyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
(5aR,6R,10aR)-1-(4-bromophenyl)-3-(4-fluorophenyl)-10a-methyl-6-propyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole has a molecular weight of 520.45 g/mol, XLogP of 7.39, 4 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)-10a-methyl-6-propyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is sourced from PubChem (CID 158824806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).