1'-(3,5-difluoropyridine-2-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

C26H28F2N6O3 — CID 131888893

About 1'-(3,5-difluoropyridine-2-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

1'-(3,5-difluoropyridine-2-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (PubChem CID 131888893) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is 1'-(3,5-difluoropyridine-2-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.

Molecular Properties

• Compound Name: 1'-(3,5-difluoropyridine-2-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
• PubChem CID: 131888893
• Molecular Formula: C26H28F2N6O3
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.22
• IUPAC Name: 1'-(3,5-difluoropyridine-2-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
• SMILES: O=C(c1ncc(F)cc1F)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O
• InChI: InChI=1S/C26H28F2N6O3/c27-19-14-22(28)23(30-16-19)24(35)33-11-7-26(8-12-33)15-20-17-34(32-31-20)10-1-13-37-21-4-2-18(3-5-21)6-9-29-25(26)36/h2-5,14,16-17H,1,6-13,15H2,(H,29,36)
• InChIKey: RYLUOSGCOHLAGS-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-(3,5-difluoropyridine-2-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?

The IUPAC name of 1'-(3,5-difluoropyridine-2-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (CID 131888893) is 1'-(3,5-difluoropyridine-2-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.

What is the SMILES notation for 1'-(3,5-difluoropyridine-2-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?

The canonical SMILES for 1'-(3,5-difluoropyridine-2-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is O=C(c1ncc(F)cc1F)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O.

What is the InChIKey of 1'-(3,5-difluoropyridine-2-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?

The InChIKey is RYLUOSGCOHLAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c27-19-14-22(28)23(30-16-19)24(35)33-11-7-26(8-12-33)15-20-17-34(32-31-20)10-1-13-37-21-4-2-18(3-5-21)6-9-29-25(26)36/h2-5,14,16-17H,1,6-13,15H2,(H,29,36).

What are the key properties of 1'-(3,5-difluoropyridine-2-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?

1'-(3,5-difluoropyridine-2-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one has a molecular weight of 510.55 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3,5-difluoropyridine-2-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is sourced from PubChem (CID 131888893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).