(16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

C24H24F3N5O — CID 162541049

IUPAC(16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[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/CCOc2cc(ccn2)-c2ccnc(n2)Nc2ccc(CC(F)(F)F)c(c2)C1
InChIInChI=1S/C24H24F3N5O/c1-32-11-3-2-4-12-33-22-14-17(7-9-28-22)21-8-10-29-23(31-21)30-20-6-5-18(15-24(25,26)27)19(13-20)16-32/h2-3,5-10,13-14H,4,11-12,15-16H2,1H3,(H,29,30,31)/b3-2+
InChIKeyQMBGGVYFYMGRAV-NSCUHMNNSA-N
MW455.48 g/mol
LogP5.16
Rot. Bonds1

About (16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

(16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (PubChem CID 162541049) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is (16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[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(16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
PubChem CID162541049
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC Name(16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[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/CCOc2cc(ccn2)-c2ccnc(n2)Nc2ccc(CC(F)(F)F)c(c2)C1
InChIInChI=1S/C24H24F3N5O/c1-32-11-3-2-4-12-33-22-14-17(7-9-28-22)21-8-10-29-23(31-21)30-20-6-5-18(15-24(25,26)27)19(13-20)16-32/h2-3,5-10,13-14H,4,11-12,15-16H2,1H3,(H,29,30,31)/b3-2+
InChIKeyQMBGGVYFYMGRAV-NSCUHMNNSA-N
XLogP5.16
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[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 (16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[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 (16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 162541049) is (16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[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 (16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[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 (16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[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/CCOc2cc(ccn2)-c2ccnc(n2)Nc2ccc(CC(F)(F)F)c(c2)C1.
What is the InChIKey of (16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[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 QMBGGVYFYMGRAV-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H24F3N5O/c1-32-11-3-2-4-12-33-22-14-17(7-9-28-22)21-8-10-29-23(31-21)30-20-6-5-18(15-24(25,26)27)19(13-20)16-32/h2-3,5-10,13-14H,4,11-12,15-16H2,1H3,(H,29,30,31)/b3-2+.
What are the key properties of (16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
(16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[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 455.48 g/mol, XLogP of 5.16, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[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 162541049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).