1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-3-(oxan-4-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole

C30H30FN3O3S — CID 168960781

IUPAC1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-3-(oxan-4-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(S(=O)(=O)C3CCOCC3)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C30H30FN3O3S/c1-20-15-28-22(17-32-34(28)24-9-7-23(31)8-10-24)16-26(20)30-19-33(38(35,36)25-11-13-37-14-12-25)18-27(30)29(30)21-5-3-2-4-6-21/h2-10,15-17,25,27,29H,11-14,18-19H2,1H3/t27-,29-,30+/m0/s1
InChIKeyMAKMUNDMVYHHCV-LOAGWBBBSA-N
MW531.65 g/mol
LogP4.95
Rot. Bonds5

About 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-3-(oxan-4-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-3-(oxan-4-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole (PubChem CID 168960781) has the molecular formula C30H30FN3O3S and a molecular weight of 531.65 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-3-(oxan-4-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-3-(oxan-4-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
PubChem CID168960781
Molecular FormulaC30H30FN3O3S
Molecular Weight531.65 g/mol
Exact Mass531.20
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-3-(oxan-4-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(S(=O)(=O)C3CCOCC3)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C30H30FN3O3S/c1-20-15-28-22(17-32-34(28)24-9-7-23(31)8-10-24)16-26(20)30-19-33(38(35,36)25-11-13-37-14-12-25)18-27(30)29(30)21-5-3-2-4-6-21/h2-10,15-17,25,27,29H,11-14,18-19H2,1H3/t27-,29-,30+/m0/s1
InChIKeyMAKMUNDMVYHHCV-LOAGWBBBSA-N
XLogP4.95
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
CID 24936314
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide
CID 59251055
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]cyclopropanesulfonamide
CID 59251186
US11787780, Example 13
CID 163518189
US11787780, Example 12
CID 163518190
US11787780, Example 177
CID 163541994
US11787780, Example 6
CID 163619812
US11787780, Example 153
CID 166916234
US11787780, Example 325
CID 166916245
US11787780, Example 24
CID 166916255
US11787780, Example 139
CID 166916527
US11787780, Example 138
CID 166916528

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-3-(oxan-4-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-3-(oxan-4-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole (CID 168960781) is 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-3-(oxan-4-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-3-(oxan-4-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-3-(oxan-4-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(S(=O)(=O)C3CCOCC3)C[C@H]1[C@@H]2c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-3-(oxan-4-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The InChIKey is MAKMUNDMVYHHCV-LOAGWBBBSA-N. The full InChI is InChI=1S/C30H30FN3O3S/c1-20-15-28-22(17-32-34(28)24-9-7-23(31)8-10-24)16-26(20)30-19-33(38(35,36)25-11-13-37-14-12-25)18-27(30)29(30)21-5-3-2-4-6-21/h2-10,15-17,25,27,29H,11-14,18-19H2,1H3/t27-,29-,30+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-3-(oxan-4-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-3-(oxan-4-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole has a molecular weight of 531.65 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-3-(oxan-4-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole is sourced from PubChem (CID 168960781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).