5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one

C29H27F3N4O — CID 154694377

IUPAC5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one
SMILESC=CC#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2=NCCCN23)c1
InChIInChI=1S/C29H27F3N4O/c1-2-3-6-21-7-4-8-23(17-21)18-34-16-13-26-25(20-34)27(37)36(28-33-14-5-15-35(26)28)19-22-9-11-24(12-10-22)29(30,31)32/h2,4,7-12,17H,1,5,13-16,18-20H2
InChIKeyHZVZDIUJPHTWHL-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.81
Rot. Bonds4

About 5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one

5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one (PubChem CID 154694377) has the molecular formula C29H27F3N4O and a molecular weight of 504.56 g/mol. Its IUPAC name is 5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one.

Molecular Properties

Compound Name5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one
PubChem CID154694377
Molecular FormulaC29H27F3N4O
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Name5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one
SMILESC=CC#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2=NCCCN23)c1
InChIInChI=1S/C29H27F3N4O/c1-2-3-6-21-7-4-8-23(17-21)18-34-16-13-26-25(20-34)27(37)36(28-33-14-5-15-35(26)28)19-22-9-11-24(12-10-22)29(30,31)32/h2,4,7-12,17H,1,5,13-16,18-20H2
InChIKeyHZVZDIUJPHTWHL-UHFFFAOYSA-N
XLogP4.81
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one with MolForge

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Related Compounds

11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060311
3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile
CID 154694466
11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139035197
11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139034103
11-[(3,4-difluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060377
7,11-bis[(4-aminophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060358
11-[(3-azidophenyl)methyl]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060276
11-benzyl-7-[(4-chloro-3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 134528553
11-benzyl-7-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;2,2,2-trifluoroacetic acid
CID 139035201
11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060363
4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one
CID 170361305
11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139034717

Frequently Asked Questions

What is the IUPAC name of 5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one?
The IUPAC name of 5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one (CID 154694377) is 5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one.
What is the SMILES notation for 5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one?
The canonical SMILES for 5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one is C=CC#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2=NCCCN23)c1.
What is the InChIKey of 5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one?
The InChIKey is HZVZDIUJPHTWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O/c1-2-3-6-21-7-4-8-23(17-21)18-34-16-13-26-25(20-34)27(37)36(28-33-14-5-15-35(26)28)19-22-9-11-24(12-10-22)29(30,31)32/h2,4,7-12,17H,1,5,13-16,18-20H2.
What are the key properties of 5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one?
5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one has a molecular weight of 504.56 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one is sourced from PubChem (CID 154694377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).