11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C21H22FN7O — CID 164600079

IUPAC11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1=CC(NC(=O)C2CC(C)(C)c3c2cnc2cc(F)nn32)=CCC1n1nccn1
InChIInChI=1S/C21H22FN7O/c1-12-8-13(4-5-16(12)29-24-6-7-25-29)26-20(30)14-10-21(2,3)19-15(14)11-23-18-9-17(22)27-28(18)19/h4,6-9,11,14,16H,5,10H2,1-3H3,(H,26,30)
InChIKeyIYJQUSRGYLIFAI-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.82
Rot. Bonds3

About 11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 164600079) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID164600079
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1=CC(NC(=O)C2CC(C)(C)c3c2cnc2cc(F)nn32)=CCC1n1nccn1
InChIInChI=1S/C21H22FN7O/c1-12-8-13(4-5-16(12)29-24-6-7-25-29)26-20(30)14-10-21(2,3)19-15(14)11-23-18-9-17(22)27-28(18)19/h4,6-9,11,14,16H,5,10H2,1-3H3,(H,26,30)
InChIKeyIYJQUSRGYLIFAI-UHFFFAOYSA-N
XLogP2.82
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of 11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 164600079) is 11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for 11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for 11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CC1=CC(NC(=O)C2CC(C)(C)c3c2cnc2cc(F)nn32)=CCC1n1nccn1.
What is the InChIKey of 11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is IYJQUSRGYLIFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-12-8-13(4-5-16(12)29-24-6-7-25-29)26-20(30)14-10-21(2,3)19-15(14)11-23-18-9-17(22)27-28(18)19/h4,6-9,11,14,16H,5,10H2,1-3H3,(H,26,30).
What are the key properties of 11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 164600079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).