13-benzyl-4-(2-chlorophenyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione

C23H21ClN4O2 — CID 51035721

IUPAC13-benzyl-4-(2-chlorophenyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione
SMILESO=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3
InChIInChI=1S/C23H21ClN4O2/c24-17-9-4-5-10-19(17)28-23(30)22-18(25-28)13-21(29)27-12-6-11-26(15-20(22)27)14-16-7-2-1-3-8-16/h1-5,7-10,13,25H,6,11-12,14-15H2
InChIKeyDISVMXDWAMMVLT-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.54
Rot. Bonds3

About 13-benzyl-4-(2-chlorophenyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione

13-benzyl-4-(2-chlorophenyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione (PubChem CID 51035721) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 13-benzyl-4-(2-chlorophenyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione.

Molecular Properties

Compound Name13-benzyl-4-(2-chlorophenyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione
PubChem CID51035721
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name13-benzyl-4-(2-chlorophenyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione
SMILESO=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3
InChIInChI=1S/C23H21ClN4O2/c24-17-9-4-5-10-19(17)28-23(30)22-18(25-28)13-21(29)27-12-6-11-26(15-20(22)27)14-16-7-2-1-3-8-16/h1-5,7-10,13,25H,6,11-12,14-15H2
InChIKeyDISVMXDWAMMVLT-UHFFFAOYSA-N
XLogP3.54
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-benzyl-4-(2-chlorophenyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione?
The IUPAC name of 13-benzyl-4-(2-chlorophenyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione (CID 51035721) is 13-benzyl-4-(2-chlorophenyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione.
What is the SMILES notation for 13-benzyl-4-(2-chlorophenyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione?
The canonical SMILES for 13-benzyl-4-(2-chlorophenyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione is O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3.
What is the InChIKey of 13-benzyl-4-(2-chlorophenyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione?
The InChIKey is DISVMXDWAMMVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c24-17-9-4-5-10-19(17)28-23(30)22-18(25-28)13-21(29)27-12-6-11-26(15-20(22)27)14-16-7-2-1-3-8-16/h1-5,7-10,13,25H,6,11-12,14-15H2.
What are the key properties of 13-benzyl-4-(2-chlorophenyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione?
13-benzyl-4-(2-chlorophenyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione has a molecular weight of 420.90 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-benzyl-4-(2-chlorophenyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione is sourced from PubChem (CID 51035721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).