15-[6-(difluoromethoxy)-3-pyridinyl]-22-[15-[6-(2-methoxyethylamino)-3-pyridinyl]-18-oxo-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-7-yl]-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

C50H45F2N13O6 — CID 138458449

About 15-[6-(difluoromethoxy)-3-pyridinyl]-22-[15-[6-(2-methoxyethylamino)-3-pyridinyl]-18-oxo-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-7-yl]-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-(difluoromethoxy)-3-pyridinyl]-22-[15-[6-(2-methoxyethylamino)-3-pyridinyl]-18-oxo-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-7-yl]-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 138458449) has the molecular formula C50H45F2N13O6 and a molecular weight of 961.99 g/mol. Its IUPAC name is 15-[6-(difluoromethoxy)-3-pyridinyl]-22-[15-[6-(2-methoxyethylamino)-3-pyridinyl]-18-oxo-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-7-yl]-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-(difluoromethoxy)-3-pyridinyl]-22-[15-[6-(2-methoxyethylamino)-3-pyridinyl]-18-oxo-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-7-yl]-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: 138458449
• Molecular Formula: C50H45F2N13O6
• Molecular Weight: 961.99 g/mol
• Exact Mass: 961.36
• IUPAC Name: 15-[6-(difluoromethoxy)-3-pyridinyl]-22-[15-[6-(2-methoxyethylamino)-3-pyridinyl]-18-oxo-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-7-yl]-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: COCCNc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2C(c2cc4nc(c2)-c2nncn2CCCCOc2ccc(-c5ccc(OC(F)F)nc5)cc2C(=O)N4)CCCO3)cn1
• InChI: InChI=1S/C50H45F2N13O6/c1-68-21-17-53-42-15-11-32(26-54-42)30-9-14-41-35(22-30)48(66)60-43-8-4-6-37(58-43)47-63-57-29-65(47)39(7-5-20-70-41)34-24-38-46-62-56-28-64(46)18-2-3-19-69-40-13-10-31(23-36(40)49(67)61-44(25-34)59-38)33-12-16-45(55-27-33)71-50(51)52/h4,6,8-16,22-29,39,50H,2-3,5,7,17-21H2,1H3,(H,53,54)(H,58,60,66)(H,59,61,67)
• InChIKey: CTBDPMHYYXRHPG-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 220.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.99
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[6-(difluoromethoxy)-3-pyridinyl]-22-[15-[6-(2-methoxyethylamino)-3-pyridinyl]-18-oxo-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-7-yl]-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-(difluoromethoxy)-3-pyridinyl]-22-[15-[6-(2-methoxyethylamino)-3-pyridinyl]-18-oxo-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-7-yl]-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 138458449) is 15-[6-(difluoromethoxy)-3-pyridinyl]-22-[15-[6-(2-methoxyethylamino)-3-pyridinyl]-18-oxo-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-7-yl]-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-(difluoromethoxy)-3-pyridinyl]-22-[15-[6-(2-methoxyethylamino)-3-pyridinyl]-18-oxo-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-7-yl]-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-(difluoromethoxy)-3-pyridinyl]-22-[15-[6-(2-methoxyethylamino)-3-pyridinyl]-18-oxo-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-7-yl]-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 COCCNc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2C(c2cc4nc(c2)-c2nncn2CCCCOc2ccc(-c5ccc(OC(F)F)nc5)cc2C(=O)N4)CCCO3)cn1.

What is the InChIKey of 15-[6-(difluoromethoxy)-3-pyridinyl]-22-[15-[6-(2-methoxyethylamino)-3-pyridinyl]-18-oxo-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-7-yl]-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 CTBDPMHYYXRHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45F2N13O6/c1-68-21-17-53-42-15-11-32(26-54-42)30-9-14-41-35(22-30)48(66)60-43-8-4-6-37(58-43)47-63-57-29-65(47)39(7-5-20-70-41)34-24-38-46-62-56-28-64(46)18-2-3-19-69-40-13-10-31(23-36(40)49(67)61-44(25-34)59-38)33-12-16-45(55-27-33)71-50(51)52/h4,6,8-16,22-29,39,50H,2-3,5,7,17-21H2,1H3,(H,53,54)(H,58,60,66)(H,59,61,67).

What are the key properties of 15-[6-(difluoromethoxy)-3-pyridinyl]-22-[15-[6-(2-methoxyethylamino)-3-pyridinyl]-18-oxo-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-7-yl]-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-(difluoromethoxy)-3-pyridinyl]-22-[15-[6-(2-methoxyethylamino)-3-pyridinyl]-18-oxo-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-7-yl]-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 961.99 g/mol, XLogP of 8.22, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[6-(difluoromethoxy)-3-pyridinyl]-22-[15-[6-(2-methoxyethylamino)-3-pyridinyl]-18-oxo-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-7-yl]-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 138458449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).