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

C21H24FN3O2 — CID 24954480

IUPACN-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-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)cc2)c2c1C1CCC2C1
InChIInChI=1S/C21H24FN3O2/c1-21(2,3)16(26)11-23-20(27)18-17-12-4-5-13(10-12)19(17)25(24-18)15-8-6-14(22)7-9-15/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,23,27)
InChIKeyLTYKYYMVGAUDJH-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.72
Rot. Bonds4

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

N-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (PubChem CID 24954480) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is N-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
PubChem CID24954480
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC NameN-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-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)cc2)c2c1C1CCC2C1
InChIInChI=1S/C21H24FN3O2/c1-21(2,3)16(26)11-23-20(27)18-17-12-4-5-13(10-12)19(17)25(24-18)15-8-6-14(22)7-9-15/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,23,27)
InChIKeyLTYKYYMVGAUDJH-UHFFFAOYSA-N
XLogP3.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (CID 24954480) is N-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for N-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The canonical SMILES for N-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-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)cc2)c2c1C1CCC2C1.
What is the InChIKey of N-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The InChIKey is LTYKYYMVGAUDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-21(2,3)16(26)11-23-20(27)18-17-12-4-5-13(10-12)19(17)25(24-18)15-8-6-14(22)7-9-15/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,23,27).
What are the key properties of N-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
N-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide has a molecular weight of 369.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 24954480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).