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

C16H13Cl2FN2O3 — CID 90434797

IUPAC8-(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
InChIInChI=1S/C16H13Cl2FN2O3/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/h1,8-9H,3-7H2
InChIKeyHLFCXSSTWDFXNV-UHFFFAOYSA-N
MW371.20 g/mol
LogP2.80
Rot. Bonds3

About 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-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (PubChem CID 90434797) has the molecular formula C16H13Cl2FN2O3 and a molecular weight of 371.20 g/mol. Its IUPAC name is 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-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
PubChem CID90434797
Molecular FormulaC16H13Cl2FN2O3
Molecular Weight371.20 g/mol
Exact Mass370.03
IUPAC Name8-(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
InChIInChI=1S/C16H13Cl2FN2O3/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/h1,8-9H,3-7H2
InChIKeyHLFCXSSTWDFXNV-UHFFFAOYSA-N
XLogP2.80
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,4-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-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (CID 90434797) is 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-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-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.
What is the InChIKey of 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 HLFCXSSTWDFXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O3/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/h1,8-9H,3-7H2.
What are the key properties of 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-prop-2-ynoxyphenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one has a molecular weight of 371.20 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 90434797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).