22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane

C26H32F2N4O3 — CID 176564848

IUPAC22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane
SMILESCC.NC1=NC2CCCCc3ccc(OC(F)F)c(c3)CNC(=O)c3cccc(c3)CN1C(=O)C2
InChIInChI=1S/C24H26F2N4O3.C2H6/c25-23(26)33-20-9-8-15-4-1-2-7-19-12-21(31)30(24(27)29-19)14-16-5-3-6-17(11-16)22(32)28-13-18(20)10-15;1-2/h3,5-6,8-11,19,23H,1-2,4,7,12-14H2,(H2,27,29)(H,28,32);1-2H3
InChIKeyIMTNTZUAAAPLAH-UHFFFAOYSA-N
MW486.56 g/mol
LogP4.39
Rot. Bonds2

About 22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane

22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane (PubChem CID 176564848) has the molecular formula C26H32F2N4O3 and a molecular weight of 486.56 g/mol. Its IUPAC name is 22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane.

Molecular Properties

Compound Name22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane
PubChem CID176564848
Molecular FormulaC26H32F2N4O3
Molecular Weight486.56 g/mol
Exact Mass486.24
IUPAC Name22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane
SMILESCC.NC1=NC2CCCCc3ccc(OC(F)F)c(c3)CNC(=O)c3cccc(c3)CN1C(=O)C2
InChIInChI=1S/C24H26F2N4O3.C2H6/c25-23(26)33-20-9-8-15-4-1-2-7-19-12-21(31)30(24(27)29-19)14-16-5-3-6-17(11-16)22(32)28-13-18(20)10-15;1-2/h3,5-6,8-11,19,23H,1-2,4,7,12-14H2,(H2,27,29)(H,28,32);1-2H3
InChIKeyIMTNTZUAAAPLAH-UHFFFAOYSA-N
XLogP4.39
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane?
The IUPAC name of 22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane (CID 176564848) is 22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane.
What is the SMILES notation for 22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane?
The canonical SMILES for 22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane is CC.NC1=NC2CCCCc3ccc(OC(F)F)c(c3)CNC(=O)c3cccc(c3)CN1C(=O)C2.
What is the InChIKey of 22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane?
The InChIKey is IMTNTZUAAAPLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3.C2H6/c25-23(26)33-20-9-8-15-4-1-2-7-19-12-21(31)30(24(27)29-19)14-16-5-3-6-17(11-16)22(32)28-13-18(20)10-15;1-2/h3,5-6,8-11,19,23H,1-2,4,7,12-14H2,(H2,27,29)(H,28,32);1-2H3.
What are the key properties of 22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane?
22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane has a molecular weight of 486.56 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane is sourced from PubChem (CID 176564848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).