[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone

C26H21F3N4O — CID 160798606

About [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone

[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone (PubChem CID 160798606) has the molecular formula C26H21F3N4O and a molecular weight of 462.48 g/mol. Its IUPAC name is [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone.

Molecular Properties

• Compound Name: [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone
• PubChem CID: 160798606
• Molecular Formula: C26H21F3N4O
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.17
• IUPAC Name: [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone
• SMILES: Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1ccc(F)c2ncccc12
• InChI: InChI=1S/C26H21F3N4O/c1-32-25(14-10-15(27)12-16(28)11-14)20-13-17-4-2-6-22(24(20)31-32)33(17)26(34)19-7-8-21(29)23-18(19)5-3-9-30-23/h3,5,7-12,17,22H,2,4,6,13H2,1H3/t17-,22+/m0/s1
• InChIKey: SCTMZLBSAANCRX-HTAPYJJXSA-N
• XLogP: 5.34
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone?

The IUPAC name of [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone (CID 160798606) is [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone.

What is the SMILES notation for [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone?

The canonical SMILES for [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone is Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1ccc(F)c2ncccc12.

What is the InChIKey of [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone?

The InChIKey is SCTMZLBSAANCRX-HTAPYJJXSA-N. The full InChI is InChI=1S/C26H21F3N4O/c1-32-25(14-10-15(27)12-16(28)11-14)20-13-17-4-2-6-22(24(20)31-32)33(17)26(34)19-7-8-21(29)23-18(19)5-3-9-30-23/h3,5,7-12,17,22H,2,4,6,13H2,1H3/t17-,22+/m0/s1.

What are the key properties of [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone?

[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone has a molecular weight of 462.48 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone is sourced from PubChem (CID 160798606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).