5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one

C23H27N3O3 — CID 158217075

IUPAC5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
SMILESCC(=O)c1cn2c(cc1=O)-c1c3cccc(OC(C)C)c3nn1CC2C(C)(C)C
InChIInChI=1S/C23H27N3O3/c1-13(2)29-19-9-7-8-15-21(19)24-26-12-20(23(4,5)6)25-11-16(14(3)27)18(28)10-17(25)22(15)26/h7-11,13,20H,12H2,1-6H3
InChIKeyDIBONXZEJJNXKB-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.46
Rot. Bonds3

About 5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one

5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one (PubChem CID 158217075) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one.

Molecular Properties

Compound Name5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
PubChem CID158217075
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
SMILESCC(=O)c1cn2c(cc1=O)-c1c3cccc(OC(C)C)c3nn1CC2C(C)(C)C
InChIInChI=1S/C23H27N3O3/c1-13(2)29-19-9-7-8-15-21(19)24-26-12-20(23(4,5)6)25-11-16(14(3)27)18(28)10-17(25)22(15)26/h7-11,13,20H,12H2,1-6H3
InChIKeyDIBONXZEJJNXKB-UHFFFAOYSA-N
XLogP4.46
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one?
The IUPAC name of 5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one (CID 158217075) is 5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one.
What is the SMILES notation for 5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one?
The canonical SMILES for 5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one is CC(=O)c1cn2c(cc1=O)-c1c3cccc(OC(C)C)c3nn1CC2C(C)(C)C.
What is the InChIKey of 5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one?
The InChIKey is DIBONXZEJJNXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-13(2)29-19-9-7-8-15-21(19)24-26-12-20(23(4,5)6)25-11-16(14(3)27)18(28)10-17(25)22(15)26/h7-11,13,20H,12H2,1-6H3.
What are the key properties of 5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one?
5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one has a molecular weight of 393.49 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one is sourced from PubChem (CID 158217075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).