3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

C22H17Cl4N3O — CID 67029660

IUPAC3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1nn(-c2ccc(Cl)cc2Cl)c2c1C1CCC2C1
InChIInChI=1S/C22H17Cl4N3O/c23-14-4-3-13(16(25)8-14)10-27-22(30)20-19-11-1-2-12(7-11)21(19)29(28-20)18-6-5-15(24)9-17(18)26/h3-6,8-9,11-12H,1-2,7,10H2,(H,27,30)
InChIKeyPRZJFIRVIVPHFK-UHFFFAOYSA-N
MW481.21 g/mol
LogP6.78
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (PubChem CID 67029660) has the molecular formula C22H17Cl4N3O and a molecular weight of 481.21 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
PubChem CID67029660
Molecular FormulaC22H17Cl4N3O
Molecular Weight481.21 g/mol
Exact Mass479.01
IUPAC Name3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1nn(-c2ccc(Cl)cc2Cl)c2c1C1CCC2C1
InChIInChI=1S/C22H17Cl4N3O/c23-14-4-3-13(16(25)8-14)10-27-22(30)20-19-11-1-2-12(7-11)21(19)29(28-20)18-6-5-15(24)9-17(18)26/h3-6,8-9,11-12H,1-2,7,10H2,(H,27,30)
InChIKeyPRZJFIRVIVPHFK-UHFFFAOYSA-N
XLogP6.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.21
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-tert-butyl-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029447
(1S,7S)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 15603816
3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide
CID 90858256
N',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
CID 67029287
N-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029731
(1S,7S)-3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 15603150
3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029401
3-(4-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 24953429
N-tert-butyl-3-(3,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029368
1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
CID 45482230
5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 39518259
(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
CID 69246902

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (CID 67029660) is 3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)c1nn(-c2ccc(Cl)cc2Cl)c2c1C1CCC2C1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The InChIKey is PRZJFIRVIVPHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl4N3O/c23-14-4-3-13(16(25)8-14)10-27-22(30)20-19-11-1-2-12(7-11)21(19)29(28-20)18-6-5-15(24)9-17(18)26/h3-6,8-9,11-12H,1-2,7,10H2,(H,27,30).
What are the key properties of 3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide has a molecular weight of 481.21 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 67029660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).