18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide

C34H31F3N8O3 — CID 164675840

IUPAC18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3cc4cc(c3)OCCCCC(=O)NCCN(C)c3ccc5ncc(n5n3)C#C4)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C34H31F3N8O3/c1-22-20-44(21-40-22)28-17-25(34(35,36)37)16-26(18-28)41-33(47)24-13-23-6-7-27-19-39-30-8-9-31(42-45(27)30)43(2)11-10-38-32(46)5-3-4-12-48-29(14-23)15-24/h8-9,13-21H,3-5,10-12H2,1-2H3,(H,38,46)(H,41,47)
InChIKeyAGZRZQVKGDXEJQ-UHFFFAOYSA-N
MW656.67 g/mol
LogP5.01
Rot. Bonds3

About 18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide

18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide (PubChem CID 164675840) has the molecular formula C34H31F3N8O3 and a molecular weight of 656.67 g/mol. Its IUPAC name is 18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide.

Molecular Properties

Compound Name18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide
PubChem CID164675840
Molecular FormulaC34H31F3N8O3
Molecular Weight656.67 g/mol
Exact Mass656.25
IUPAC Name18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3cc4cc(c3)OCCCCC(=O)NCCN(C)c3ccc5ncc(n5n3)C#C4)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C34H31F3N8O3/c1-22-20-44(21-40-22)28-17-25(34(35,36)37)16-26(18-28)41-33(47)24-13-23-6-7-27-19-39-30-8-9-31(42-45(27)30)43(2)11-10-38-32(46)5-3-4-12-48-29(14-23)15-24/h8-9,13-21H,3-5,10-12H2,1-2H3,(H,38,46)(H,41,47)
InChIKeyAGZRZQVKGDXEJQ-UHFFFAOYSA-N
XLogP5.01
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide?
The IUPAC name of 18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide (CID 164675840) is 18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide.
What is the SMILES notation for 18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide?
The canonical SMILES for 18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide is Cc1cn(-c2cc(NC(=O)c3cc4cc(c3)OCCCCC(=O)NCCN(C)c3ccc5ncc(n5n3)C#C4)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide?
The InChIKey is AGZRZQVKGDXEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N8O3/c1-22-20-44(21-40-22)28-17-25(34(35,36)37)16-26(18-28)41-33(47)24-13-23-6-7-27-19-39-30-8-9-31(42-45(27)30)43(2)11-10-38-32(46)5-3-4-12-48-29(14-23)15-24/h8-9,13-21H,3-5,10-12H2,1-2H3,(H,38,46)(H,41,47).
What are the key properties of 18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide?
18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide has a molecular weight of 656.67 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide is sourced from PubChem (CID 164675840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).