22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one

C52H50F2N12O6 — CID 142542794

IUPAC22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one
SMILESCC12CC=C(c3ccc(OC4CCOC4)nc3)C=C1C(=O)Nc1cc(C3CCCOc4ccc(-c5ccc(C(F)F)nc5)cc4C(O)Nc4cccc(n4)-c4nncn43)cc(n1)-c1nncn1CCCCO2
InChIInChI=1S/C52H50F2N12O6/c1-52-17-15-32(34-11-14-46(56-27-34)72-36-16-21-69-28-36)23-38(52)51(68)62-45-25-35(24-41(60-45)48-63-57-29-65(48)18-2-3-20-71-52)42-7-5-19-70-43-13-10-31(33-9-12-39(47(53)54)55-26-33)22-37(43)50(67)61-44-8-4-6-40(59-44)49-64-58-30-66(42)49/h4,6,8-15,22-27,29-30,36,42,47,50,67H,2-3,5,7,16-21,28H2,1H3,(H,59,61)(H,60,62,68)
InChIKeyBPOLSDZPYPNHDQ-UHFFFAOYSA-N
MW977.05 g/mol
LogP8.34
Rot. Bonds6

About 22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one

22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one (PubChem CID 142542794) has the molecular formula C52H50F2N12O6 and a molecular weight of 977.05 g/mol. Its IUPAC name is 22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one.

Molecular Properties

Compound Name22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one
PubChem CID142542794
Molecular FormulaC52H50F2N12O6
Molecular Weight977.05 g/mol
Exact Mass976.39
IUPAC Name22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one
SMILESCC12CC=C(c3ccc(OC4CCOC4)nc3)C=C1C(=O)Nc1cc(C3CCCOc4ccc(-c5ccc(C(F)F)nc5)cc4C(O)Nc4cccc(n4)-c4nncn43)cc(n1)-c1nncn1CCCCO2
InChIInChI=1S/C52H50F2N12O6/c1-52-17-15-32(34-11-14-46(56-27-34)72-36-16-21-69-28-36)23-38(52)51(68)62-45-25-35(24-41(60-45)48-63-57-29-65(48)18-2-3-20-71-52)42-7-5-19-70-43-13-10-31(33-9-12-39(47(53)54)55-26-33)22-37(43)50(67)61-44-8-4-6-40(59-44)49-64-58-30-66(42)49/h4,6,8-15,22-27,29-30,36,42,47,50,67H,2-3,5,7,16-21,28H2,1H3,(H,59,61)(H,60,62,68)
InChIKeyBPOLSDZPYPNHDQ-UHFFFAOYSA-N
XLogP8.34
TPSA211.26 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.05
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one with MolForge

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Related Compounds

US11034671, Example 52
CID 138458438
US11034671, Example 78
CID 138458605
US11168095, Example 111
CID 142412068
US11034671, Example 40
CID 155097609
US11034671, Example 84
CID 155097643
US11034671, Example 86
CID 155609225
US11034671, Example 83
CID 138459257
22-[15-[6-(Difluoromethyl)pyridin-3-yl]-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)pyridin-3-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 138458430
15-[6-(Difluoromethyl)pyridin-3-yl]-5-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 138458431
(9R)-15-[6-(difluoromethyl)pyridin-3-yl]-9-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 138458435
15-[6-(Difluoromethoxy)pyridin-3-yl]-22-[15-[6-(2-methoxyethylamino)pyridin-3-yl]-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
(7S)-7-[14-[6-(difluoromethyl)pyridin-3-yl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methylpyridin-3-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 138459182

Frequently Asked Questions

What is the IUPAC name of 22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one?
The IUPAC name of 22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one (CID 142542794) is 22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one.
What is the SMILES notation for 22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one?
The canonical SMILES for 22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one is CC12CC=C(c3ccc(OC4CCOC4)nc3)C=C1C(=O)Nc1cc(C3CCCOc4ccc(-c5ccc(C(F)F)nc5)cc4C(O)Nc4cccc(n4)-c4nncn43)cc(n1)-c1nncn1CCCCO2.
What is the InChIKey of 22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one?
The InChIKey is BPOLSDZPYPNHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50F2N12O6/c1-52-17-15-32(34-11-14-46(56-27-34)72-36-16-21-69-28-36)23-38(52)51(68)62-45-25-35(24-41(60-45)48-63-57-29-65(48)18-2-3-20-71-52)42-7-5-19-70-43-13-10-31(33-9-12-39(47(53)54)55-26-33)22-37(43)50(67)61-44-8-4-6-40(59-44)49-64-58-30-66(42)49/h4,6,8-15,22-27,29-30,36,42,47,50,67H,2-3,5,7,16-21,28H2,1H3,(H,59,61)(H,60,62,68).
What are the key properties of 22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one?
22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one has a molecular weight of 977.05 g/mol, XLogP of 8.34, 6 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[15-[6-(difluoromethyl)-3-pyridinyl]-18-hydroxy-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]-12-methyl-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),2,4,14,16,20,22-heptaen-18-one is sourced from PubChem (CID 142542794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).