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

C20H16ClN5O — CID 18834894

IUPACN-(2-chlorophenyl)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)Nc1ccccc1Cl)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C20H16ClN5O/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)
InChIKeyPDTYCSRKRPOHED-UHFFFAOYSA-N
MW377.84 g/mol
LogP3.67
Rot. Bonds2

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

N-(2-chlorophenyl)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (PubChem CID 18834894) has the molecular formula C20H16ClN5O and a molecular weight of 377.84 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
PubChem CID18834894
Molecular FormulaC20H16ClN5O
Molecular Weight377.84 g/mol
Exact Mass377.10
IUPAC NameN-(2-chlorophenyl)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)Nc1ccccc1Cl)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C20H16ClN5O/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)
InChIKeyPDTYCSRKRPOHED-UHFFFAOYSA-N
XLogP3.67
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-chlorophenyl)-4,5-dicyano-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

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
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
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
N-(2-chlorophenyl)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18827314
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
N-(2,3-dichlorophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 18834556
(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-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide
CID 18834915
methyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate
CID 18834717
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
4,5-dicyano-11,11-dimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834949

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The IUPAC name of 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) is N-(2-chlorophenyl)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is CC1(C)C2CCC1(C(=O)Nc1ccccc1Cl)c1nc(C#N)c(C#N)nc12.
What is the InChIKey of N-(2-chlorophenyl)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The InChIKey is PDTYCSRKRPOHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O/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 N-(2-chlorophenyl)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
N-(2-chlorophenyl)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide has a molecular weight of 377.84 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 18834894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).