5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxylic acid

C17H15FN4O2 — CID 131967019

IUPAC5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxylic acid
SMILESCc1nnc2n1C1C=C(C(=O)O)N(Cc3cccc(F)c3)C1C=C2
InChIInChI=1S/C17H15FN4O2/c1-10-19-20-16-6-5-13-14(22(10)16)8-15(17(23)24)21(13)9-11-3-2-4-12(18)7-11/h2-8,13-14H,9H2,1H3,(H,23,24)
InChIKeyDUXFAGGZYSZOHD-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.15
Rot. Bonds3

About 5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxylic acid

5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxylic acid (PubChem CID 131967019) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxylic acid
PubChem CID131967019
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxylic acid
SMILESCc1nnc2n1C1C=C(C(=O)O)N(Cc3cccc(F)c3)C1C=C2
InChIInChI=1S/C17H15FN4O2/c1-10-19-20-16-6-5-13-14(22(10)16)8-15(17(23)24)21(13)9-11-3-2-4-12(18)7-11/h2-8,13-14H,9H2,1H3,(H,23,24)
InChIKeyDUXFAGGZYSZOHD-UHFFFAOYSA-N
XLogP2.15
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxylic acid?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxylic acid (CID 131967019) is 5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxylic acid.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxylic acid?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxylic acid is Cc1nnc2n1C1C=C(C(=O)O)N(Cc3cccc(F)c3)C1C=C2.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxylic acid?
The InChIKey is DUXFAGGZYSZOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c1-10-19-20-16-6-5-13-14(22(10)16)8-15(17(23)24)21(13)9-11-3-2-4-12(18)7-11/h2-8,13-14H,9H2,1H3,(H,23,24).
What are the key properties of 5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxylic acid?
5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxylic acid has a molecular weight of 326.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxylic acid is sourced from PubChem (CID 131967019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).