4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-dihydropyrrol-2-one

C25H21F2N5O — CID 158097126

About 4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-dihydropyrrol-2-one

4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-dihydropyrrol-2-one (PubChem CID 158097126) has the molecular formula C25H21F2N5O and a molecular weight of 445.47 g/mol. Its IUPAC name is 4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-dihydropyrrol-2-one.

Molecular Properties

• Compound Name: 4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-dihydropyrrol-2-one
• PubChem CID: 158097126
• Molecular Formula: C25H21F2N5O
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.17
• IUPAC Name: 4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-dihydropyrrol-2-one
• SMILES: CC1(C)[C@H]2CC[C@]1(c1cncc(C3=CNC(=O)C3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C25H21F2N5O/c1-24(2)15-6-7-25(24,20-12-28-11-19(30-20)13-8-21(33)29-10-13)23-14(15)9-18(31-32-23)22-16(26)4-3-5-17(22)27/h3-5,9-12,15H,6-8H2,1-2H3,(H,29,33)/t15-,25-/m0/s1
• InChIKey: FOUPAZCDWCBXNN-MQNRADLISA-N
• XLogP: 4.28
• TPSA: 80.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-dihydropyrrol-2-one (CID 158097126) is 4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-dihydropyrrol-2-one.

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

The canonical SMILES for 4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-dihydropyrrol-2-one is CC1(C)[C@H]2CC[C@]1(c1cncc(C3=CNC(=O)C3)n1)c1nnc(-c3c(F)cccc3F)cc12.

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

The InChIKey is FOUPAZCDWCBXNN-MQNRADLISA-N. The full InChI is InChI=1S/C25H21F2N5O/c1-24(2)15-6-7-25(24,20-12-28-11-19(30-20)13-8-21(33)29-10-13)23-14(15)9-18(31-32-23)22-16(26)4-3-5-17(22)27/h3-5,9-12,15H,6-8H2,1-2H3,(H,29,33)/t15-,25-/m0/s1.

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

4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-dihydropyrrol-2-one has a molecular weight of 445.47 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-dihydropyrrol-2-one is sourced from PubChem (CID 158097126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).