1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C26H30N4O4 — CID 133068032

IUPAC1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)no2)c1
InChIInChI=1S/C26H30N4O4/c1-19(31)30-13-7-12-28(2)14-15-29(18-21-8-4-5-11-24(21)30)26(32)23-17-25(34-27-23)20-9-6-10-22(16-20)33-3/h4-6,8-11,16-17H,7,12-15,18H2,1-3H3
InChIKeyUARABVVFQQVRJE-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.68
Rot. Bonds3

About 1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 133068032) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
PubChem CID133068032
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)no2)c1
InChIInChI=1S/C26H30N4O4/c1-19(31)30-13-7-12-28(2)14-15-29(18-21-8-4-5-11-24(21)30)26(32)23-17-25(34-27-23)20-9-6-10-22(16-20)33-3/h4-6,8-11,16-17H,7,12-15,18H2,1-3H3
InChIKeyUARABVVFQQVRJE-UHFFFAOYSA-N
XLogP3.68
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone with MolForge

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Related Compounds

1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 133068922
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 22427421
7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone
CID 110406502
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]ethanone
CID 16878976
tert-butyl 4-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
CID 110312683
1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067782
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78862422
1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067815
1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110064493
N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 110312763
1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133080378
[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 110313915

Frequently Asked Questions

What is the IUPAC name of 1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The IUPAC name of 1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 133068032) is 1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.
What is the SMILES notation for 1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The canonical SMILES for 1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is COc1cccc(-c2cc(C(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)no2)c1.
What is the InChIKey of 1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The InChIKey is UARABVVFQQVRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-19(31)30-13-7-12-28(2)14-15-29(18-21-8-4-5-11-24(21)30)26(32)23-17-25(34-27-23)20-9-6-10-22(16-20)33-3/h4-6,8-11,16-17H,7,12-15,18H2,1-3H3.
What are the key properties of 1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 462.55 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 133068032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).