(1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H23ClN6O2 — CID 26524925

IUPAC(1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCOc1nc(Nc2ccc(Cl)cc2)nc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1
InChIInChI=1S/C22H23ClN6O2/c1-2-31-22-26-20(24-17-8-6-16(23)7-9-17)25-21(27-22)28-11-14-10-15(13-28)18-4-3-5-19(30)29(18)12-14/h3-9,14-15H,2,10-13H2,1H3,(H,24,25,26,27)/t14-,15+/m1/s1
InChIKeyOMDMZUZTPICION-CABCVRRESA-N
MW438.92 g/mol
LogP3.45
Rot. Bonds5

About (1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 26524925) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is (1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID26524925
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Name(1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCOc1nc(Nc2ccc(Cl)cc2)nc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1
InChIInChI=1S/C22H23ClN6O2/c1-2-31-22-26-20(24-17-8-6-16(23)7-9-17)25-21(27-22)28-11-14-10-15(13-28)18-4-3-5-19(30)29(18)12-14/h3-9,14-15H,2,10-13H2,1H3,(H,24,25,26,27)/t14-,15+/m1/s1
InChIKeyOMDMZUZTPICION-CABCVRRESA-N
XLogP3.45
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 26524925) is (1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCOc1nc(Nc2ccc(Cl)cc2)nc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1.
What is the InChIKey of (1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is OMDMZUZTPICION-CABCVRRESA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-2-31-22-26-20(24-17-8-6-16(23)7-9-17)25-21(27-22)28-11-14-10-15(13-28)18-4-3-5-19(30)29(18)12-14/h3-9,14-15H,2,10-13H2,1H3,(H,24,25,26,27)/t14-,15+/m1/s1.
What are the key properties of (1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 438.92 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 26524925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).