3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one

C26H28F2N2O3S — CID 176707648

IUPAC3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one
SMILESCc1cc([C@@H](C)Nc2ccccc2S(C)(=O)=O)c2cc(C34CC(C(F)F)(C3)C4)n(C)c(=O)c2c1
InChIInChI=1S/C26H28F2N2O3S/c1-15-9-17(16(2)29-20-7-5-6-8-21(20)34(4,32)33)18-11-22(30(3)23(31)19(18)10-15)25-12-26(13-25,14-25)24(27)28/h5-11,16,24,29H,12-14H2,1-4H3/t16-,25?,26?/m1/s1
InChIKeyPVUSRTFDQYDSRF-YEGPNJTKSA-N
MW486.58 g/mol
LogP5.11
Rot. Bonds6

About 3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one

3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one (PubChem CID 176707648) has the molecular formula C26H28F2N2O3S and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one
PubChem CID176707648
Molecular FormulaC26H28F2N2O3S
Molecular Weight486.58 g/mol
Exact Mass486.18
IUPAC Name3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one
SMILESCc1cc([C@@H](C)Nc2ccccc2S(C)(=O)=O)c2cc(C34CC(C(F)F)(C3)C4)n(C)c(=O)c2c1
InChIInChI=1S/C26H28F2N2O3S/c1-15-9-17(16(2)29-20-7-5-6-8-21(20)34(4,32)33)18-11-22(30(3)23(31)19(18)10-15)25-12-26(13-25,14-25)24(27)28/h5-11,16,24,29H,12-14H2,1-4H3/t16-,25?,26?/m1/s1
InChIKeyPVUSRTFDQYDSRF-YEGPNJTKSA-N
XLogP5.11
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one?
The IUPAC name of 3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one (CID 176707648) is 3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one?
The canonical SMILES for 3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one is Cc1cc([C@@H](C)Nc2ccccc2S(C)(=O)=O)c2cc(C34CC(C(F)F)(C3)C4)n(C)c(=O)c2c1.
What is the InChIKey of 3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one?
The InChIKey is PVUSRTFDQYDSRF-YEGPNJTKSA-N. The full InChI is InChI=1S/C26H28F2N2O3S/c1-15-9-17(16(2)29-20-7-5-6-8-21(20)34(4,32)33)18-11-22(30(3)23(31)19(18)10-15)25-12-26(13-25,14-25)24(27)28/h5-11,16,24,29H,12-14H2,1-4H3/t16-,25?,26?/m1/s1.
What are the key properties of 3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one?
3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one has a molecular weight of 486.58 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 176707648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).