(6-fluoro-1,4-diazepan-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

C21H18F4N4O2 — CID 118273380

About (6-fluoro-1,4-diazepan-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

(6-fluoro-1,4-diazepan-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273380) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is (6-fluoro-1,4-diazepan-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

• Compound Name: (6-fluoro-1,4-diazepan-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
• PubChem CID: 118273380
• Molecular Formula: C21H18F4N4O2
• Molecular Weight: 434.39 g/mol
• Exact Mass: 434.14
• IUPAC Name: (6-fluoro-1,4-diazepan-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
• SMILES: O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNCC(F)C1
• InChI: InChI=1S/C21H18F4N4O2/c22-15-11-26-7-8-29(12-15)20(30)18-4-1-13-9-16(3-5-17(13)28-18)31-19-6-2-14(10-27-19)21(23,24)25/h1-6,9-10,15,26H,7-8,11-12H2
• InChIKey: OQCPWENMNHUYRW-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.39
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1,4-diazepan-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?

The IUPAC name of (6-fluoro-1,4-diazepan-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273380) is (6-fluoro-1,4-diazepan-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

What is the SMILES notation for (6-fluoro-1,4-diazepan-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?

The canonical SMILES for (6-fluoro-1,4-diazepan-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNCC(F)C1.

What is the InChIKey of (6-fluoro-1,4-diazepan-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?

The InChIKey is OQCPWENMNHUYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c22-15-11-26-7-8-29(12-15)20(30)18-4-1-13-9-16(3-5-17(13)28-18)31-19-6-2-14(10-27-19)21(23,24)25/h1-6,9-10,15,26H,7-8,11-12H2.

What are the key properties of (6-fluoro-1,4-diazepan-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?

(6-fluoro-1,4-diazepan-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 434.39 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6-fluoro-1,4-diazepan-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).