22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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

C51H44F2N12O6 — CID 138458430

IUPAC22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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
SMILESO=C1Nc2cc(C3CCCOc4ccc(-c5ccc(C(F)F)nc5)cc4C(=O)Nc4cccc(n4)-c4nncn43)cc(n2)-c2nncn2CCCCOc2ccc(-c3ccc(OC4CCOC4)nc3)cc21
InChIInChI=1S/C51H44F2N12O6/c52-47(53)38-12-8-32(25-54-38)30-9-14-43-36(21-30)50(66)60-44-7-3-5-39(58-44)49-63-57-29-65(49)41(6-4-19-70-43)34-23-40-48-62-56-28-64(48)17-1-2-18-69-42-13-10-31(22-37(42)51(67)61-45(24-34)59-40)33-11-15-46(55-26-33)71-35-16-20-68-27-35/h3,5,7-15,21-26,28-29,35,41,47H,1-2,4,6,16-20,27H2,(H,58,60,66)(H,59,61,67)
InChIKeyACNANEZVUNFEMA-UHFFFAOYSA-N
MW958.99 g/mol
LogP8.66
Rot. Bonds6

About 22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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

22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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 138458430) has the molecular formula C51H44F2N12O6 and a molecular weight of 958.99 g/mol. Its IUPAC name is 22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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 Name22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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 CID138458430
Molecular FormulaC51H44F2N12O6
Molecular Weight958.99 g/mol
Exact Mass958.35
IUPAC Name22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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
SMILESO=C1Nc2cc(C3CCCOc4ccc(-c5ccc(C(F)F)nc5)cc4C(=O)Nc4cccc(n4)-c4nncn43)cc(n2)-c2nncn2CCCCOc2ccc(-c3ccc(OC4CCOC4)nc3)cc21
InChIInChI=1S/C51H44F2N12O6/c52-47(53)38-12-8-32(25-54-38)30-9-14-43-36(21-30)50(66)60-44-7-3-5-39(58-44)49-63-57-29-65(49)41(6-4-19-70-43)34-23-40-48-62-56-28-64(48)17-1-2-18-69-42-13-10-31(22-37(42)51(67)61-45(24-34)59-40)33-11-15-46(55-26-33)71-35-16-20-68-27-35/h3,5,7-15,21-26,28-29,35,41,47H,1-2,4,6,16-20,27H2,(H,58,60,66)(H,59,61,67)
InChIKeyACNANEZVUNFEMA-UHFFFAOYSA-N
XLogP8.66
TPSA208.10 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.99
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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 with MolForge

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Related Compounds

15-[1-[2-(Dimethylamino)ethyl]pyrazol-4-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 142411827
15-(1-Methylpyrazol-4-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 138458448
(8R)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-8-methyl-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 155568326
US11034671, Example 74
CID 138458361
US11034671, Example 64
CID 138458384
US11034671, Example 68
CID 138458392
US11034671, Example 52
CID 138458438
US11034671, Example 78
CID 138458605
US11034671, Example 87
CID 138458611
US11034671, Example 39
CID 138458677
US11034671, Example 99
CID 138458699
US11034671, Example 98
CID 138459041

Frequently Asked Questions

What is the IUPAC name of 22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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 22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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 138458430) is 22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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 22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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 22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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=C1Nc2cc(C3CCCOc4ccc(-c5ccc(C(F)F)nc5)cc4C(=O)Nc4cccc(n4)-c4nncn43)cc(n2)-c2nncn2CCCCOc2ccc(-c3ccc(OC4CCOC4)nc3)cc21.
What is the InChIKey of 22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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 ACNANEZVUNFEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44F2N12O6/c52-47(53)38-12-8-32(25-54-38)30-9-14-43-36(21-30)50(66)60-44-7-3-5-39(58-44)49-63-57-29-65(49)41(6-4-19-70-43)34-23-40-48-62-56-28-64(48)17-1-2-18-69-42-13-10-31(22-37(42)51(67)61-45(24-34)59-40)33-11-15-46(55-26-33)71-35-16-20-68-27-35/h3,5,7-15,21-26,28-29,35,41,47H,1-2,4,6,16-20,27H2,(H,58,60,66)(H,59,61,67).
What are the key properties of 22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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?
22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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 958.99 g/mol, XLogP of 8.66, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[15-[6-(difluoromethyl)-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]-15-[6-(oxolan-3-yloxy)-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 138458430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).