[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

C24H27F2N3O2 — CID 118044950

About [(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 118044950) has the molecular formula C24H27F2N3O2 and a molecular weight of 427.50 g/mol. Its IUPAC name is [(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 118044950
• Molecular Formula: C24H27F2N3O2
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.21
• IUPAC Name: [(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
• SMILES: CC1(C)[C@@H]2CC[C@@]1(C(=O)N1CCC(CCO)C1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C24H27F2N3O2/c1-23(2)16-6-9-24(23,22(31)29-10-7-14(13-29)8-11-30)21-15(16)12-19(27-28-21)20-17(25)4-3-5-18(20)26/h3-5,12,14,16,30H,6-11,13H2,1-2H3/t14?,16-,24+/m1/s1
• InChIKey: FBSJOTTVULRSTR-GSTLOAEASA-N
• XLogP: 3.81
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 118044950) is [(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is CC1(C)[C@@H]2CC[C@@]1(C(=O)N1CCC(CCO)C1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of [(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?

The InChIKey is FBSJOTTVULRSTR-GSTLOAEASA-N. The full InChI is InChI=1S/C24H27F2N3O2/c1-23(2)16-6-9-24(23,22(31)29-10-7-14(13-29)8-11-30)21-15(16)12-19(27-28-21)20-17(25)4-3-5-18(20)26/h3-5,12,14,16,30H,6-11,13H2,1-2H3/t14?,16-,24+/m1/s1.

What are the key properties of [(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?

[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 427.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118044950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).