N-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide

C28H22ClN7O — CID 54587662

IUPACN-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C28H22ClN7O/c29-22-13-11-21(12-14-22)25-31-27-23-18-35(16-15-19-7-3-1-4-8-19)33-26(23)32-28(36(27)34-25)30-24(37)17-20-9-5-2-6-10-20/h1-14,18H,15-17H2,(H,30,32,33,37)
InChIKeyUMYJKAPQXPVTEH-UHFFFAOYSA-N
MW507.99 g/mol
LogP5.22
Rot. Bonds7

About N-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide

N-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide (PubChem CID 54587662) has the molecular formula C28H22ClN7O and a molecular weight of 507.99 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
PubChem CID54587662
Molecular FormulaC28H22ClN7O
Molecular Weight507.99 g/mol
Exact Mass507.16
IUPAC NameN-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C28H22ClN7O/c29-22-13-11-21(12-14-22)25-31-27-23-18-35(16-15-19-7-3-1-4-8-19)33-26(23)32-28(36(27)34-25)30-24(37)17-20-9-5-2-6-10-20/h1-14,18H,15-17H2,(H,30,32,33,37)
InChIKeyUMYJKAPQXPVTEH-UHFFFAOYSA-N
XLogP5.22
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.99
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide with MolForge

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Related Compounds

N-[4-(4-bromophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide
CID 46206466
N-(11-methyl-4-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl)-2-phenylacetamide
CID 46206467
2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide
CID 45482074
N-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-phenylphenyl)acetamide
CID 45481766
N-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-3-ylacetamide
CID 45482086
N-benzoyl-N-[4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide
CID 46206464
2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide
CID 10621961
N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2-phenylacetamide
CID 7243426
2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-methylphenyl)acetamide
CID 50750287
4-(4-chlorophenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 11036145
4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]phenol
CID 21220573
2-(4-chlorophenyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 17013300

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide?
The IUPAC name of N-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide (CID 54587662) is N-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Cl)cc3)nn12.
What is the InChIKey of N-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide?
The InChIKey is UMYJKAPQXPVTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN7O/c29-22-13-11-21(12-14-22)25-31-27-23-18-35(16-15-19-7-3-1-4-8-19)33-26(23)32-28(36(27)34-25)30-24(37)17-20-9-5-2-6-10-20/h1-14,18H,15-17H2,(H,30,32,33,37).
What are the key properties of N-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide?
N-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide has a molecular weight of 507.99 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide is sourced from PubChem (CID 54587662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).