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

C21H18ClN5O — CID 18827314

IUPACN-(2-chlorophenyl)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccccc3Cl)(c3nc(C#N)c(C#N)nc31)C2(C)C
InChIInChI=1S/C21H18ClN5O/c1-19(2)20(3)8-9-21(19,18(28)27-13-7-5-4-6-12(13)22)17-16(20)25-14(10-23)15(11-24)26-17/h4-7H,8-9H2,1-3H3,(H,27,28)
InChIKeyRKMKSGYWXRWBLD-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.84
Rot. Bonds2

About 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

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 (PubChem CID 18827314) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
PubChem CID18827314
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC NameN-(2-chlorophenyl)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccccc3Cl)(c3nc(C#N)c(C#N)nc31)C2(C)C
InChIInChI=1S/C21H18ClN5O/c1-19(2)20(3)8-9-21(19,18(28)27-13-7-5-4-6-12(13)22)17-16(20)25-14(10-23)15(11-24)26-17/h4-7H,8-9H2,1-3H3,(H,27,28)
InChIKeyRKMKSGYWXRWBLD-UHFFFAOYSA-N
XLogP3.84
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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
N-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18827215
N-(2,3-dichlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728741
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-N-(4-methoxyphenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18827328
12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5156350
(1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 98073040
N-(2,6-dichlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5161943
4,5-dicyano-N-ethyl-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18827271
6,7-dichloro-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5190666
6,7-dichloro-N-(2,4-dichlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 3248495
N-(2,5-dichlorophenyl)-6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
CID 3262284

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCC(C(=O)Nc3ccccc3Cl)(c3nc(C#N)c(C#N)nc31)C2(C)C.
What is the InChIKey of 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?
The InChIKey is RKMKSGYWXRWBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-19(2)20(3)8-9-21(19,18(28)27-13-7-5-4-6-12(13)22)17-16(20)25-14(10-23)15(11-24)26-17/h4-7H,8-9H2,1-3H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 391.86 g/mol, XLogP of 3.84, 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-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 18827314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).