[8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate

C23H28N2O4 — CID 91666681

IUPAC[8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate
SMILESCC#Cc1cc(C)c(-c2c(OC(=O)C(C)(C)C)n3n(c2=O)CCOCC3)c(C)c1
InChIInChI=1S/C23H28N2O4/c1-7-8-17-13-15(2)18(16(3)14-17)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,9-12H2,1-6H3
InChIKeyKBPKSDIJWUBHLO-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.29
Rot. Bonds2

About [8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate

[8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate (PubChem CID 91666681) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate
PubChem CID91666681
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate
SMILESCC#Cc1cc(C)c(-c2c(OC(=O)C(C)(C)C)n3n(c2=O)CCOCC3)c(C)c1
InChIInChI=1S/C23H28N2O4/c1-7-8-17-13-15(2)18(16(3)14-17)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,9-12H2,1-6H3
InChIKeyKBPKSDIJWUBHLO-UHFFFAOYSA-N
XLogP3.29
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate?
The IUPAC name of [8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate (CID 91666681) is [8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate is CC#Cc1cc(C)c(-c2c(OC(=O)C(C)(C)C)n3n(c2=O)CCOCC3)c(C)c1.
What is the InChIKey of [8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate?
The InChIKey is KBPKSDIJWUBHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-7-8-17-13-15(2)18(16(3)14-17)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,9-12H2,1-6H3.
What are the key properties of [8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate?
[8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate has a molecular weight of 396.49 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2,6-dimethyl-4-prop-1-ynylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 91666681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).