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

C21H16N8O3 — CID 46206811

IUPACN-[11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
SMILESCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1
InChIInChI=1S/C21H16N8O3/c1-27-12-16-19(25-27)24-21(22-17(30)11-13-5-3-2-4-6-13)28-20(16)23-18(26-28)14-7-9-15(10-8-14)29(31)32/h2-10,12H,11H2,1H3,(H,22,24,25,30)
InChIKeyNSOPBBBAYUYNKP-UHFFFAOYSA-N
MW428.41 g/mol
LogP2.77
Rot. Bonds5

About N-[11-methyl-4-(4-nitrophenyl)-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-[11-methyl-4-(4-nitrophenyl)-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 46206811) has the molecular formula C21H16N8O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is N-[11-methyl-4-(4-nitrophenyl)-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-[11-methyl-4-(4-nitrophenyl)-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 CID46206811
Molecular FormulaC21H16N8O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC NameN-[11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
SMILESCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1
InChIInChI=1S/C21H16N8O3/c1-27-12-16-19(25-27)24-21(22-17(30)11-13-5-3-2-4-6-13)28-20(16)23-18(26-28)14-7-9-15(10-8-14)29(31)32/h2-10,12H,11H2,1H3,(H,22,24,25,30)
InChIKeyNSOPBBBAYUYNKP-UHFFFAOYSA-N
XLogP2.77
TPSA133.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[11-methyl-4-(4-nitrophenyl)-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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Frequently Asked Questions

What is the IUPAC name of N-[11-methyl-4-(4-nitrophenyl)-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-[11-methyl-4-(4-nitrophenyl)-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 46206811) is N-[11-methyl-4-(4-nitrophenyl)-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-[11-methyl-4-(4-nitrophenyl)-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-[11-methyl-4-(4-nitrophenyl)-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 Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1.
What is the InChIKey of N-[11-methyl-4-(4-nitrophenyl)-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 NSOPBBBAYUYNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N8O3/c1-27-12-16-19(25-27)24-21(22-17(30)11-13-5-3-2-4-6-13)28-20(16)23-18(26-28)14-7-9-15(10-8-14)29(31)32/h2-10,12H,11H2,1H3,(H,22,24,25,30).
What are the key properties of N-[11-methyl-4-(4-nitrophenyl)-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-[11-methyl-4-(4-nitrophenyl)-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 428.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-methyl-4-(4-nitrophenyl)-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 46206811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).