N-[4-(4-methoxyphenyl)-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

C21H17N7O2 — CID 46206131

IUPACN-[4-(4-methoxyphenyl)-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
SMILESCOc1ccc(-c2nc3c4cn(C)nc4nc(NC(=O)c4ccccc4)n3n2)cc1
InChIInChI=1S/C21H17N7O2/c1-27-12-16-18(25-27)23-21(24-20(29)14-6-4-3-5-7-14)28-19(16)22-17(26-28)13-8-10-15(30-2)11-9-13/h3-12H,1-2H3,(H,23,24,25,29)
InChIKeyNBXZRVOKYGLZDS-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.94
Rot. Bonds4

About N-[4-(4-methoxyphenyl)-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

N-[4-(4-methoxyphenyl)-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 (PubChem CID 46206131) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-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.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-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
PubChem CID46206131
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC NameN-[4-(4-methoxyphenyl)-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
SMILESCOc1ccc(-c2nc3c4cn(C)nc4nc(NC(=O)c4ccccc4)n3n2)cc1
InChIInChI=1S/C21H17N7O2/c1-27-12-16-18(25-27)23-21(24-20(29)14-6-4-3-5-7-14)28-19(16)22-17(26-28)13-8-10-15(30-2)11-9-13/h3-12H,1-2H3,(H,23,24,25,29)
InChIKeyNBXZRVOKYGLZDS-UHFFFAOYSA-N
XLogP2.94
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(4-methoxyphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-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?
The IUPAC name of N-[4-(4-methoxyphenyl)-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 46206131) is N-[4-(4-methoxyphenyl)-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.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-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?
The canonical SMILES for N-[4-(4-methoxyphenyl)-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 is COc1ccc(-c2nc3c4cn(C)nc4nc(NC(=O)c4ccccc4)n3n2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-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?
The InChIKey is NBXZRVOKYGLZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2/c1-27-12-16-18(25-27)23-21(24-20(29)14-6-4-3-5-7-14)28-19(16)22-17(26-28)13-8-10-15(30-2)11-9-13/h3-12H,1-2H3,(H,23,24,25,29).
What are the key properties of N-[4-(4-methoxyphenyl)-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?
N-[4-(4-methoxyphenyl)-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 has a molecular weight of 399.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-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 is sourced from PubChem (CID 46206131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).