14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

C14H17F2N3O2 — CID 155341374

IUPAC14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
SMILESC=C1CCC(F)(F)c2c3c(nn2C1)CC(C)N(C(=O)O)C3
InChIInChI=1S/C14H17F2N3O2/c1-8-3-4-14(15,16)12-10-7-18(13(20)21)9(2)5-11(10)17-19(12)6-8/h9H,1,3-7H2,2H3,(H,20,21)
InChIKeySOEGOTIRGZZAKD-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.75
Rot. Bonds

About 14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (PubChem CID 155341374) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.

Molecular Properties

Compound Name14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
PubChem CID155341374
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
SMILESC=C1CCC(F)(F)c2c3c(nn2C1)CC(C)N(C(=O)O)C3
InChIInChI=1S/C14H17F2N3O2/c1-8-3-4-14(15,16)12-10-7-18(13(20)21)9(2)5-11(10)17-19(12)6-8/h9H,1,3-7H2,2H3,(H,20,21)
InChIKeySOEGOTIRGZZAKD-UHFFFAOYSA-N
XLogP2.75
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The IUPAC name of 14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (CID 155341374) is 14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.
What is the SMILES notation for 14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The canonical SMILES for 14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is C=C1CCC(F)(F)c2c3c(nn2C1)CC(C)N(C(=O)O)C3.
What is the InChIKey of 14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The InChIKey is SOEGOTIRGZZAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c1-8-3-4-14(15,16)12-10-7-18(13(20)21)9(2)5-11(10)17-19(12)6-8/h9H,1,3-7H2,2H3,(H,20,21).
What are the key properties of 14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is sourced from PubChem (CID 155341374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).