(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

C24H23F3N4O2 — CID 16739512

IUPAC(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OC(F)(F)F)c(c2)C1
InChIInChI=1S/C24H23F3N4O2/c1-31-12-3-2-4-13-32-20-7-5-6-17(15-20)21-10-11-28-23(30-21)29-19-8-9-22(18(14-19)16-31)33-24(25,26)27/h2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,28,29,30)/b3-2-
InChIKeyKPEWGEQNXTXESG-IHWYPQMZSA-N
MW456.47 g/mol
LogP5.56
Rot. Bonds1

About (16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (PubChem CID 16739512) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is (16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.

Molecular Properties

Compound Name(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
PubChem CID16739512
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OC(F)(F)F)c(c2)C1
InChIInChI=1S/C24H23F3N4O2/c1-31-12-3-2-4-13-32-20-7-5-6-17(15-20)21-10-11-28-23(30-21)29-19-8-9-22(18(14-19)16-31)33-24(25,26)27/h2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,28,29,30)/b3-2-
InChIKeyKPEWGEQNXTXESG-IHWYPQMZSA-N
XLogP5.56
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The IUPAC name of (16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 16739512) is (16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.
What is the SMILES notation for (16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The canonical SMILES for (16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OC(F)(F)F)c(c2)C1.
What is the InChIKey of (16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The InChIKey is KPEWGEQNXTXESG-IHWYPQMZSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-31-12-3-2-4-13-32-20-7-5-6-17(15-20)21-10-11-28-23(30-21)29-19-8-9-22(18(14-19)16-31)33-24(25,26)27/h2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,28,29,30)/b3-2-.
What are the key properties of (16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene has a molecular weight of 456.47 g/mol, XLogP of 5.56, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is sourced from PubChem (CID 16739512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).