4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide

C20H16FN5O — CID 18834813

IUPAC4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)Nc1ccccc1F)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C20H16FN5O/c1-19(2)11-7-8-20(19,18(27)26-13-6-4-3-5-12(13)21)17-16(11)24-14(9-22)15(10-23)25-17/h3-6,11H,7-8H2,1-2H3,(H,26,27)
InChIKeyUDIHNJUGCQSKEM-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.15
Rot. Bonds2

About 4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide

4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (PubChem CID 18834813) has the molecular formula C20H16FN5O and a molecular weight of 361.38 g/mol. Its IUPAC name is 4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
PubChem CID18834813
Molecular FormulaC20H16FN5O
Molecular Weight361.38 g/mol
Exact Mass361.13
IUPAC Name4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)Nc1ccccc1F)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C20H16FN5O/c1-19(2)11-7-8-20(19,18(27)26-13-6-4-3-5-12(13)21)17-16(11)24-14(9-22)15(10-23)25-17/h3-6,11H,7-8H2,1-2H3,(H,26,27)
InChIKeyUDIHNJUGCQSKEM-UHFFFAOYSA-N
XLogP3.15
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide with MolForge

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Related Compounds

N-(2-chlorophenyl)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834894
4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834892
4,5-dicyano-11,11-dimethyl-N-pyridin-2-yl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834956
(1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 7335442
4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834840
(1S,8R)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
CID 23309784
4,5-dicyano-N-(9-ethylcarbazol-3-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834832
11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile
CID 18834823
N-(2-chlorophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 18834563
(1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 98153118
4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834797
4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide
CID 18834932

Frequently Asked Questions

What is the IUPAC name of 4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The IUPAC name of 4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (CID 18834813) is 4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.
What is the SMILES notation for 4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The canonical SMILES for 4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is CC1(C)C2CCC1(C(=O)Nc1ccccc1F)c1nc(C#N)c(C#N)nc12.
What is the InChIKey of 4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The InChIKey is UDIHNJUGCQSKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O/c1-19(2)11-7-8-20(19,18(27)26-13-6-4-3-5-12(13)21)17-16(11)24-14(9-22)15(10-23)25-17/h3-6,11H,7-8H2,1-2H3,(H,26,27).
What are the key properties of 4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide has a molecular weight of 361.38 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 18834813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).