2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone

C23H22FN3O3S — CID 98076634

IUPAC2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone
SMILESCS(=O)(=O)c1ccc(-n2ncc3c2C[C@H]2CC[C@H]3N2C(=O)Cc2cccc(F)c2)cc1
InChIInChI=1S/C23H22FN3O3S/c1-31(29,30)19-8-5-17(6-9-19)27-22-13-18-7-10-21(20(22)14-25-27)26(18)23(28)12-15-3-2-4-16(24)11-15/h2-6,8-9,11,14,18,21H,7,10,12-13H2,1H3/t18-,21-/m1/s1
InChIKeyULFPEQZAJSQIDK-WIYYLYMNSA-N
MW439.51 g/mol
LogP3.25
Rot. Bonds4

About 2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone

2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone (PubChem CID 98076634) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone
PubChem CID98076634
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone
SMILESCS(=O)(=O)c1ccc(-n2ncc3c2C[C@H]2CC[C@H]3N2C(=O)Cc2cccc(F)c2)cc1
InChIInChI=1S/C23H22FN3O3S/c1-31(29,30)19-8-5-17(6-9-19)27-22-13-18-7-10-21(20(22)14-25-27)26(18)23(28)12-15-3-2-4-16(24)11-15/h2-6,8-9,11,14,18,21H,7,10,12-13H2,1H3/t18-,21-/m1/s1
InChIKeyULFPEQZAJSQIDK-WIYYLYMNSA-N
XLogP3.25
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone (CID 98076634) is 2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone is CS(=O)(=O)c1ccc(-n2ncc3c2C[C@H]2CC[C@H]3N2C(=O)Cc2cccc(F)c2)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone?
The InChIKey is ULFPEQZAJSQIDK-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-31(29,30)19-8-5-17(6-9-19)27-22-13-18-7-10-21(20(22)14-25-27)26(18)23(28)12-15-3-2-4-16(24)11-15/h2-6,8-9,11,14,18,21H,7,10,12-13H2,1H3/t18-,21-/m1/s1.
What are the key properties of 2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone?
2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone has a molecular weight of 439.51 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[(1R,8R)-5-(4-methylsulfonylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone is sourced from PubChem (CID 98076634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).