15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C24H20F2N6O2 — CID 138458438

About 15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 138458438) has the molecular formula C24H20F2N6O2 and a molecular weight of 462.46 g/mol. Its IUPAC name is 15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

• Compound Name: 15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
• PubChem CID: 138458438
• Molecular Formula: C24H20F2N6O2
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.16
• IUPAC Name: 15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
• SMILES: O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(-c3ccc(C(F)F)nc3)cc21
• InChI: InChI=1S/C24H20F2N6O2/c25-22(26)18-8-6-16(13-27-18)15-7-9-20-17(12-15)24(33)30-21-5-3-4-19(29-21)23-31-28-14-32(23)10-1-2-11-34-20/h3-9,12-14,22H,1-2,10-11H2,(H,29,30,33)
• InChIKey: GPAFXKPFEULTGI-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The IUPAC name of 15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 138458438) is 15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

What is the SMILES notation for 15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The canonical SMILES for 15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(-c3ccc(C(F)F)nc3)cc21.

What is the InChIKey of 15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The InChIKey is GPAFXKPFEULTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O2/c25-22(26)18-8-6-16(13-27-18)15-7-9-20-17(12-15)24(33)30-21-5-3-4-19(29-21)23-31-28-14-32(23)10-1-2-11-34-20/h3-9,12-14,22H,1-2,10-11H2,(H,29,30,33).

What are the key properties of 15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 462.46 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 138458438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).