8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

C29H24Cl4F2N4O6 — CID 158018120

IUPAC8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESC#CCOc1cc(-c2c(F)n3n(c2=O)CCOCC3)c(Cl)cc1Cl.O=c1c(-c2cc(O)c(Cl)cc2Cl)c(F)n2n1CCOCC2
InChIInChI=1S/C16H13Cl2FN2O3.C13H11Cl2FN2O3/c1-2-5-24-13-8-10(11(17)9-12(13)18)14-15(19)20-3-6-23-7-4-21(20)16(14)22;14-8-6-9(15)10(19)5-7(8)11-12(16)17-1-3-21-4-2-18(17)13(11)20/h1,8-9H,3-7H2;5-6,19H,1-4H2
InChIKeyFFSNKTZIIPJILP-UHFFFAOYSA-N
MW704.34 g/mol
LogP5.30
Rot. Bonds4

About 8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (PubChem CID 158018120) has the molecular formula C29H24Cl4F2N4O6 and a molecular weight of 704.34 g/mol. Its IUPAC name is 8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.

Molecular Properties

Compound Name8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
PubChem CID158018120
Molecular FormulaC29H24Cl4F2N4O6
Molecular Weight704.34 g/mol
Exact Mass702.04
IUPAC Name8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESC#CCOc1cc(-c2c(F)n3n(c2=O)CCOCC3)c(Cl)cc1Cl.O=c1c(-c2cc(O)c(Cl)cc2Cl)c(F)n2n1CCOCC2
InChIInChI=1S/C16H13Cl2FN2O3.C13H11Cl2FN2O3/c1-2-5-24-13-8-10(11(17)9-12(13)18)14-15(19)20-3-6-23-7-4-21(20)16(14)22;14-8-6-9(15)10(19)5-7(8)11-12(16)17-1-3-21-4-2-18(17)13(11)20/h1,8-9H,3-7H2;5-6,19H,1-4H2
InChIKeyFFSNKTZIIPJILP-UHFFFAOYSA-N
XLogP5.30
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.34
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The IUPAC name of 8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (CID 158018120) is 8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.
What is the SMILES notation for 8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The canonical SMILES for 8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is C#CCOc1cc(-c2c(F)n3n(c2=O)CCOCC3)c(Cl)cc1Cl.O=c1c(-c2cc(O)c(Cl)cc2Cl)c(F)n2n1CCOCC2.
What is the InChIKey of 8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The InChIKey is FFSNKTZIIPJILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O3.C13H11Cl2FN2O3/c1-2-5-24-13-8-10(11(17)9-12(13)18)14-15(19)20-3-6-23-7-4-21(20)16(14)22;14-8-6-9(15)10(19)5-7(8)11-12(16)17-1-3-21-4-2-18(17)13(11)20/h1,8-9H,3-7H2;5-6,19H,1-4H2.
What are the key properties of 8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one has a molecular weight of 704.34 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dichloro-5-hydroxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;8-(2,4-dichloro-5-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is sourced from PubChem (CID 158018120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).