(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride

C39H42Cl2F2N6O7 — CID 159508441

About (6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride

(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride (PubChem CID 159508441) has the molecular formula C39H42Cl2F2N6O7 and a molecular weight of 815.70 g/mol. Its IUPAC name is (6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride.

Molecular Properties

• Compound Name: (6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride
• PubChem CID: 159508441
• Molecular Formula: C39H42Cl2F2N6O7
• Molecular Weight: 815.70 g/mol
• Exact Mass: 814.25
• IUPAC Name: (6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride
• SMILES: COC(=O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2.O=C(Cl)C(=O)Cl.O=C(N1CCCCC1)N1CCn2ccc3cc(F)cc(c32)C1
• InChI: InChI=1S/C20H22FN3O4.C17H20FN3O.C2Cl2O2/c1-28-19(26)18(25)16-12-23-7-8-24(20(27)22-5-3-2-4-6-22)11-13-9-14(21)10-15(16)17(13)23;18-15-10-13-4-7-19-8-9-21(12-14(11-15)16(13)19)17(22)20-5-2-1-3-6-20;3-1(5)2(4)6/h9-10,12H,2-8,11H2,1H3;4,7,10-11H,1-3,5-6,8-9,12H2
• InChIKey: MAHHYZMJKJHVMY-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 134.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.70
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride?

The IUPAC name of (6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride (CID 159508441) is (6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride.

What is the SMILES notation for (6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride?

The canonical SMILES for (6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride is COC(=O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2.O=C(Cl)C(=O)Cl.O=C(N1CCCCC1)N1CCn2ccc3cc(F)cc(c32)C1.

What is the InChIKey of (6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride?

The InChIKey is MAHHYZMJKJHVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4.C17H20FN3O.C2Cl2O2/c1-28-19(26)18(25)16-12-23-7-8-24(20(27)22-5-3-2-4-6-22)11-13-9-14(21)10-15(16)17(13)23;18-15-10-13-4-7-19-8-9-21(12-14(11-15)16(13)19)17(22)20-5-2-1-3-6-20;3-1(5)2(4)6/h9-10,12H,2-8,11H2,1H3;4,7,10-11H,1-3,5-6,8-9,12H2;.

What are the key properties of (6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride?

(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride has a molecular weight of 815.70 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride is sourced from PubChem (CID 159508441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).