8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-9-chloro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

C17H15Cl2FN2O3 — CID 90435238

IUPAC8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-9-chloro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESC#CC(C)Oc1cc(-c2c(Cl)n3n(c2=O)CCOCC3)c(F)cc1Cl
InChIInChI=1S/C17H15Cl2FN2O3/c1-3-10(2)25-14-8-11(13(20)9-12(14)18)15-16(19)21-4-6-24-7-5-22(21)17(15)23/h1,8-10H,4-7H2,2H3
InChIKeyIPIMJVORKBPMHU-UHFFFAOYSA-N
MW385.22 g/mol
LogP3.19
Rot. Bonds3

About 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-9-chloro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-9-chloro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (PubChem CID 90435238) has the molecular formula C17H15Cl2FN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-9-chloro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.

Molecular Properties

Compound Name8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-9-chloro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
PubChem CID90435238
Molecular FormulaC17H15Cl2FN2O3
Molecular Weight385.22 g/mol
Exact Mass384.04
IUPAC Name8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-9-chloro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESC#CC(C)Oc1cc(-c2c(Cl)n3n(c2=O)CCOCC3)c(F)cc1Cl
InChIInChI=1S/C17H15Cl2FN2O3/c1-3-10(2)25-14-8-11(13(20)9-12(14)18)15-16(19)21-4-6-24-7-5-22(21)17(15)23/h1,8-10H,4-7H2,2H3
InChIKeyIPIMJVORKBPMHU-UHFFFAOYSA-N
XLogP3.19
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.19
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-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-9-chloro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The IUPAC name of 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-9-chloro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (CID 90435238) is 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-9-chloro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.
What is the SMILES notation for 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-9-chloro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The canonical SMILES for 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-9-chloro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is C#CC(C)Oc1cc(-c2c(Cl)n3n(c2=O)CCOCC3)c(F)cc1Cl.
What is the InChIKey of 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-9-chloro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The InChIKey is IPIMJVORKBPMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN2O3/c1-3-10(2)25-14-8-11(13(20)9-12(14)18)15-16(19)21-4-6-24-7-5-22(21)17(15)23/h1,8-10H,4-7H2,2H3.
What are the key properties of 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-9-chloro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-9-chloro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one has a molecular weight of 385.22 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-9-chloro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is sourced from PubChem (CID 90435238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).