2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole

C29H24FN7O3S — CID 168960897

IUPAC2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cnn(C)n3)C[C@@H]1[C@H]2c1nc2ccccc2o1
InChIInChI=1S/C29H24FN7O3S/c1-17-11-24-18(13-32-37(24)20-9-7-19(30)8-10-20)12-21(17)29-16-36(41(38,39)26-14-31-35(2)34-26)15-22(29)27(29)28-33-23-5-3-4-6-25(23)40-28/h3-14,22,27H,15-16H2,1-2H3/t22-,27+,29+/m1/s1
InChIKeyZSFQFKJHKZHFSG-RVBRUHEGSA-N
MW569.62 g/mol
LogP4.10
Rot. Bonds5

About 2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole

2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole (PubChem CID 168960897) has the molecular formula C29H24FN7O3S and a molecular weight of 569.62 g/mol. Its IUPAC name is 2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole
PubChem CID168960897
Molecular FormulaC29H24FN7O3S
Molecular Weight569.62 g/mol
Exact Mass569.16
IUPAC Name2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cnn(C)n3)C[C@@H]1[C@H]2c1nc2ccccc2o1
InChIInChI=1S/C29H24FN7O3S/c1-17-11-24-18(13-32-37(24)20-9-7-19(30)8-10-20)12-21(17)29-16-36(41(38,39)26-14-31-35(2)34-26)15-22(29)27(29)28-33-23-5-3-4-6-25(23)40-28/h3-14,22,27H,15-16H2,1-2H3/t22-,27+,29+/m1/s1
InChIKeyZSFQFKJHKZHFSG-RVBRUHEGSA-N
XLogP4.10
TPSA111.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole 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 2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole?
The IUPAC name of 2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole (CID 168960897) is 2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cnn(C)n3)C[C@@H]1[C@H]2c1nc2ccccc2o1.
What is the InChIKey of 2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole?
The InChIKey is ZSFQFKJHKZHFSG-RVBRUHEGSA-N. The full InChI is InChI=1S/C29H24FN7O3S/c1-17-11-24-18(13-32-37(24)20-9-7-19(30)8-10-20)12-21(17)29-16-36(41(38,39)26-14-31-35(2)34-26)15-22(29)27(29)28-33-23-5-3-4-6-25(23)40-28/h3-14,22,27H,15-16H2,1-2H3/t22-,27+,29+/m1/s1.
What are the key properties of 2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole?
2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole has a molecular weight of 569.62 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole is sourced from PubChem (CID 168960897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).