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

C22H25N3O4 — CID 158249722

IUPAC5-acetyl-8-tert-butyl-13-(2-hydroxyethoxy)-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(OCCO)c3nn1CC2C(C)(C)C
InChIInChI=1S/C22H25N3O4/c1-13(27)15-11-24-16(10-17(15)28)21-14-6-5-7-18(29-9-8-26)20(14)23-25(21)12-19(24)22(2,3)4/h5-7,10-11,19,26H,8-9,12H2,1-4H3
InChIKeyVSQDRWKQLUEKPP-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.04
Rot. Bonds4

About 5-acetyl-8-tert-butyl-13-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one (PubChem CID 158249722) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-acetyl-8-tert-butyl-13-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
PubChem CID158249722
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name5-acetyl-8-tert-butyl-13-(2-hydroxyethoxy)-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(OCCO)c3nn1CC2C(C)(C)C
InChIInChI=1S/C22H25N3O4/c1-13(27)15-11-24-16(10-17(15)28)21-14-6-5-7-18(29-9-8-26)20(14)23-25(21)12-19(24)22(2,3)4/h5-7,10-11,19,26H,8-9,12H2,1-4H3
InChIKeyVSQDRWKQLUEKPP-UHFFFAOYSA-N
XLogP3.04
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-acetyl-8-tert-butyl-13-(2-hydroxyethoxy)-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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Related Compounds

8-Tert-butyl-4-oxo-13-(3,3,3-trifluoropropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 135365435
8-Tert-butyl-13-(difluoromethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 135365458
8-Tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 135365466
Ethyl 8-tert-butyl-4-oxo-13-[2-(trifluoromethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365594
Ethyl 8-tert-butyl-4-oxo-13-[2-(2,2,2-trifluoroethoxy)ethoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365624
Ethyl 8-tert-butyl-3-fluoro-13-hydroxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365627
Ethyl 8-tert-butyl-4-oxo-13-[3-(trifluoromethoxy)propoxy]-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365636
Ethyl 8-tert-butyl-13-(2,2-difluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365666
8-Tert-butyl-13-(2-fluoroethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 135365712
Ethyl 8-tert-butyl-3-fluoro-4-oxo-13-phenylmethoxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365728
Ethyl 8-tert-butyl-4-oxo-13-(3,3,3-trifluoropropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365736
Ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365740

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-8-tert-butyl-13-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one (CID 158249722) is 5-acetyl-8-tert-butyl-13-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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(OCCO)c3nn1CC2C(C)(C)C.
What is the InChIKey of 5-acetyl-8-tert-butyl-13-(2-hydroxyethoxy)-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 VSQDRWKQLUEKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-13(27)15-11-24-16(10-17(15)28)21-14-6-5-7-18(29-9-8-26)20(14)23-25(21)12-19(24)22(2,3)4/h5-7,10-11,19,26H,8-9,12H2,1-4H3.
What are the key properties of 5-acetyl-8-tert-butyl-13-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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 395.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-8-tert-butyl-13-(2-hydroxyethoxy)-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 158249722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).