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

C24H21F4N7O — CID 169060276

IUPAC11-[(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
SMILES[N-]=[N+]=Nc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C(F)(F)F)c(F)c2)C2=NCCN23)c1
InChIInChI=1S/C24H21F4N7O/c25-20-11-16(4-5-19(20)24(26,27)28)13-35-22(36)18-14-33(8-6-21(18)34-9-7-30-23(34)35)12-15-2-1-3-17(10-15)31-32-29/h1-5,10-11H,6-9,12-14H2
InChIKeyPUBAFEAVJSCEIH-UHFFFAOYSA-N
MW499.47 g/mol
LogP4.96
Rot. Bonds5

About 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

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 (PubChem CID 169060276) has the molecular formula C24H21F4N7O and a molecular weight of 499.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[(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
PubChem CID169060276
Molecular FormulaC24H21F4N7O
Molecular Weight499.47 g/mol
Exact Mass499.17
IUPAC Name11-[(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
SMILES[N-]=[N+]=Nc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C(F)(F)F)c(F)c2)C2=NCCN23)c1
InChIInChI=1S/C24H21F4N7O/c25-20-11-16(4-5-19(20)24(26,27)28)13-35-22(36)18-14-33(8-6-21(18)34-9-7-30-23(34)35)12-15-2-1-3-17(10-15)31-32-29/h1-5,10-11H,6-9,12-14H2
InChIKeyPUBAFEAVJSCEIH-UHFFFAOYSA-N
XLogP4.96
TPSA87.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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-[(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
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
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
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
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-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;hydrochloride
CID 139034740
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
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
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-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060289

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [N-]=[N+]=Nc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C(F)(F)F)c(F)c2)C2=NCCN23)c1.
What is the InChIKey of 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?
The InChIKey is PUBAFEAVJSCEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N7O/c25-20-11-16(4-5-19(20)24(26,27)28)13-35-22(36)18-14-33(8-6-21(18)34-9-7-30-23(34)35)12-15-2-1-3-17(10-15)31-32-29/h1-5,10-11H,6-9,12-14H2.
What are the key properties of 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?
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 has a molecular weight of 499.47 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169060276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).