3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

C21H23F2N3O2 — CID 24953782

IUPAC3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESCC(C)(C)C(=O)CNC(=O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1
InChIInChI=1S/C21H23F2N3O2/c1-21(2,3)16(27)10-24-20(28)18-17-11-4-5-12(8-11)19(17)26(25-18)15-7-6-13(22)9-14(15)23/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,24,28)
InChIKeyQGIQEOAUZRUVOT-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.86
Rot. Bonds4

About 3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (PubChem CID 24953782) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
PubChem CID24953782
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESCC(C)(C)C(=O)CNC(=O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1
InChIInChI=1S/C21H23F2N3O2/c1-21(2,3)16(27)10-24-20(28)18-17-11-4-5-12(8-11)19(17)26(25-18)15-7-6-13(22)9-14(15)23/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,24,28)
InChIKeyQGIQEOAUZRUVOT-UHFFFAOYSA-N
XLogP3.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The IUPAC name of 3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (CID 24953782) is 3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is CC(C)(C)C(=O)CNC(=O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1.
What is the InChIKey of 3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The InChIKey is QGIQEOAUZRUVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-21(2,3)16(27)10-24-20(28)18-17-11-4-5-12(8-11)19(17)26(25-18)15-7-6-13(22)9-14(15)23/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,24,28).
What are the key properties of 3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide has a molecular weight of 387.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 24953782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).