3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide

C21H25F2N3O — CID 67030182

IUPAC3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide
SMILESCCC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2CC1
InChIInChI=1S/C21H25F2N3O/c1-4-21(2,3)24-20(27)18-17-12-5-7-13(8-6-12)19(17)26(25-18)16-10-9-14(22)11-15(16)23/h9-13H,4-8H2,1-3H3,(H,24,27)
InChIKeyQXWDDGLOXSJQKR-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.82
Rot. Bonds4

About 3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide

3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide (PubChem CID 67030182) has the molecular formula C21H25F2N3O and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide
PubChem CID67030182
Molecular FormulaC21H25F2N3O
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide
SMILESCCC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2CC1
InChIInChI=1S/C21H25F2N3O/c1-4-21(2,3)24-20(27)18-17-12-5-7-13(8-6-12)19(17)26(25-18)16-10-9-14(22)11-15(16)23/h9-13H,4-8H2,1-3H3,(H,24,27)
InChIKeyQXWDDGLOXSJQKR-UHFFFAOYSA-N
XLogP4.82
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide?
The IUPAC name of 3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide (CID 67030182) is 3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide is CCC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2CC1.
What is the InChIKey of 3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide?
The InChIKey is QXWDDGLOXSJQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O/c1-4-21(2,3)24-20(27)18-17-12-5-7-13(8-6-12)19(17)26(25-18)16-10-9-14(22)11-15(16)23/h9-13H,4-8H2,1-3H3,(H,24,27).
What are the key properties of 3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide?
3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 67030182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).