1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C43H50F2N6O2 — CID 167564839

About 1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 167564839) has the molecular formula C43H50F2N6O2 and a molecular weight of 720.91 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

• Compound Name: 1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
• PubChem CID: 167564839
• Molecular Formula: C43H50F2N6O2
• Molecular Weight: 720.91 g/mol
• Exact Mass: 720.40
• IUPAC Name: 1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
• SMILES: CN1CCCN(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CC1.O=C(N1CCCNCC1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C22H26FN3O.C21H24FN3O/c1-24-12-4-13-25(16-15-24)22(27)26-14-11-17-5-2-3-6-20(17)21(26)18-7-9-19(23)10-8-18;22-18-8-6-17(7-9-18)20-19-5-2-1-4-16(19)10-14-25(20)21(26)24-13-3-11-23-12-15-24/h2-3,5-10,21H,4,11-16H2,1H3;1-2,4-9,20,23H,3,10-15H2/t21-;20-/m00/s1
• InChIKey: FDGHNDLBTMBKAL-UQMKSMMSSA-N
• XLogP: 6.72
• TPSA: 62.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.91
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?

The IUPAC name of 1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 167564839) is 1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

What is the SMILES notation for 1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?

The canonical SMILES for 1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CC1.O=C(N1CCCNCC1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.

What is the InChIKey of 1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?

The InChIKey is FDGHNDLBTMBKAL-UQMKSMMSSA-N. The full InChI is InChI=1S/C22H26FN3O.C21H24FN3O/c1-24-12-4-13-25(16-15-24)22(27)26-14-11-17-5-2-3-6-20(17)21(26)18-7-9-19(23)10-8-18;22-18-8-6-17(7-9-18)20-19-5-2-1-4-16(19)10-14-25(20)21(26)24-13-3-11-23-12-15-24/h2-3,5-10,21H,4,11-16H2,1H3;1-2,4-9,20,23H,3,10-15H2/t21-;20-/m00/s1.

What are the key properties of 1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?

1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 720.91 g/mol, XLogP of 6.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 167564839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).