11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione

C28H27ClN4O3 — CID 19078720

IUPAC11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione
SMILESCCCCCCN1Cc2c(n(CC(=O)c3ccccc3)c3cc(-c4ccc(Cl)cc4)nn3c2=O)C1=O
InChIInChI=1S/C28H27ClN4O3/c1-2-3-4-8-15-31-17-22-26(28(31)36)32(18-24(34)20-9-6-5-7-10-20)25-16-23(30-33(25)27(22)35)19-11-13-21(29)14-12-19/h5-7,9-14,16H,2-4,8,15,17-18H2,1H3
InChIKeyJRKQSQSFAJCTBQ-UHFFFAOYSA-N
MW503.00 g/mol
LogP5.24
Rot. Bonds9

About 11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione

11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione (PubChem CID 19078720) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione.

Molecular Properties

Compound Name11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione
PubChem CID19078720
Molecular FormulaC28H27ClN4O3
Molecular Weight503.00 g/mol
Exact Mass502.18
IUPAC Name11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione
SMILESCCCCCCN1Cc2c(n(CC(=O)c3ccccc3)c3cc(-c4ccc(Cl)cc4)nn3c2=O)C1=O
InChIInChI=1S/C28H27ClN4O3/c1-2-3-4-8-15-31-17-22-26(28(31)36)32(18-24(34)20-9-6-5-7-10-20)25-16-23(30-33(25)27(22)35)19-11-13-21(29)14-12-19/h5-7,9-14,16H,2-4,8,15,17-18H2,1H3
InChIKeyJRKQSQSFAJCTBQ-UHFFFAOYSA-N
XLogP5.24
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione?
The IUPAC name of 11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione (CID 19078720) is 11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione.
What is the SMILES notation for 11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione?
The canonical SMILES for 11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione is CCCCCCN1Cc2c(n(CC(=O)c3ccccc3)c3cc(-c4ccc(Cl)cc4)nn3c2=O)C1=O.
What is the InChIKey of 11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione?
The InChIKey is JRKQSQSFAJCTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c1-2-3-4-8-15-31-17-22-26(28(31)36)32(18-24(34)20-9-6-5-7-10-20)25-16-23(30-33(25)27(22)35)19-11-13-21(29)14-12-19/h5-7,9-14,16H,2-4,8,15,17-18H2,1H3.
What are the key properties of 11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione?
11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione has a molecular weight of 503.00 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione is sourced from PubChem (CID 19078720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).