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

C27H18ClN7O2 — CID 46206464

IUPACN-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
SMILESCn1cc2c(nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIInChI=1S/C27H18ClN7O2/c1-33-16-21-23(31-33)30-27(35-24(21)29-22(32-35)17-12-14-20(28)15-13-17)34(25(36)18-8-4-2-5-9-18)26(37)19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyJOZDSZQTJWNAIG-UHFFFAOYSA-N
MW507.94 g/mol
LogP4.82
Rot. Bonds4

About 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

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 (PubChem CID 46206464) has the molecular formula C27H18ClN7O2 and a molecular weight of 507.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID46206464
Molecular FormulaC27H18ClN7O2
Molecular Weight507.94 g/mol
Exact Mass507.12
IUPAC NameN-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
SMILESCn1cc2c(nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIInChI=1S/C27H18ClN7O2/c1-33-16-21-23(31-33)30-27(35-24(21)29-22(32-35)17-12-14-20(28)15-13-17)34(25(36)18-8-4-2-5-9-18)26(37)19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyJOZDSZQTJWNAIG-UHFFFAOYSA-N
XLogP4.82
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.94
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc2c(nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1.
What is the InChIKey of 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?
The InChIKey is JOZDSZQTJWNAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN7O2/c1-33-16-21-23(31-33)30-27(35-24(21)29-22(32-35)17-12-14-20(28)15-13-17)34(25(36)18-8-4-2-5-9-18)26(37)19-10-6-3-7-11-19/h2-16H,1H3.
What are the key properties of 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?
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 has a molecular weight of 507.94 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46206464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).