3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid

C26H23F3N2O5 — CID 135290150

IUPAC3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
SMILESCC1(C)CCC2c3cc(OCc4ccccc4)c(OC(F)(F)F)cc3-c3cc(=O)c(C(=O)O)cn3N21
InChIInChI=1S/C26H23F3N2O5/c1-25(2)9-8-19-16-10-22(35-14-15-6-4-3-5-7-15)23(36-26(27,28)29)11-17(16)20-12-21(32)18(24(33)34)13-30(20)31(19)25/h3-7,10-13,19H,8-9,14H2,1-2H3,(H,33,34)
InChIKeyZROGUFMKJZPFKV-UHFFFAOYSA-N
MW500.47 g/mol
LogP5.26
Rot. Bonds5

About 3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid

3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid (PubChem CID 135290150) has the molecular formula C26H23F3N2O5 and a molecular weight of 500.47 g/mol. Its IUPAC name is 3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
PubChem CID135290150
Molecular FormulaC26H23F3N2O5
Molecular Weight500.47 g/mol
Exact Mass500.16
IUPAC Name3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
SMILESCC1(C)CCC2c3cc(OCc4ccccc4)c(OC(F)(F)F)cc3-c3cc(=O)c(C(=O)O)cn3N21
InChIInChI=1S/C26H23F3N2O5/c1-25(2)9-8-19-16-10-22(35-14-15-6-4-3-5-7-15)23(36-26(27,28)29)11-17(16)20-12-21(32)18(24(33)34)13-30(20)31(19)25/h3-7,10-13,19H,8-9,14H2,1-2H3,(H,33,34)
InChIKeyZROGUFMKJZPFKV-UHFFFAOYSA-N
XLogP5.26
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?
The IUPAC name of 3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid (CID 135290150) is 3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid is CC1(C)CCC2c3cc(OCc4ccccc4)c(OC(F)(F)F)cc3-c3cc(=O)c(C(=O)O)cn3N21.
What is the InChIKey of 3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?
The InChIKey is ZROGUFMKJZPFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O5/c1-25(2)9-8-19-16-10-22(35-14-15-6-4-3-5-7-15)23(36-26(27,28)29)11-17(16)20-12-21(32)18(24(33)34)13-30(20)31(19)25/h3-7,10-13,19H,8-9,14H2,1-2H3,(H,33,34).
What are the key properties of 3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?
3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid has a molecular weight of 500.47 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid is sourced from PubChem (CID 135290150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).