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

C16H13ClF2N2O3 — CID 90434677

IUPAC9-chloro-8-(2,4-difluoro-5-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESC#CCOc1cc(-c2c(Cl)n3n(c2=O)CCOCC3)c(F)cc1F
InChIInChI=1S/C16H13ClF2N2O3/c1-2-5-24-13-8-10(11(18)9-12(13)19)14-15(17)20-3-6-23-7-4-21(20)16(14)22/h1,8-9H,3-7H2
InChIKeyYDQGQCXGSFEJTJ-UHFFFAOYSA-N
MW354.74 g/mol
LogP2.29
Rot. Bonds3

About 9-chloro-8-(2,4-difluoro-5-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

9-chloro-8-(2,4-difluoro-5-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (PubChem CID 90434677) has the molecular formula C16H13ClF2N2O3 and a molecular weight of 354.74 g/mol. Its IUPAC name is 9-chloro-8-(2,4-difluoro-5-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.

Molecular Properties

Compound Name9-chloro-8-(2,4-difluoro-5-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
PubChem CID90434677
Molecular FormulaC16H13ClF2N2O3
Molecular Weight354.74 g/mol
Exact Mass354.06
IUPAC Name9-chloro-8-(2,4-difluoro-5-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESC#CCOc1cc(-c2c(Cl)n3n(c2=O)CCOCC3)c(F)cc1F
InChIInChI=1S/C16H13ClF2N2O3/c1-2-5-24-13-8-10(11(18)9-12(13)19)14-15(17)20-3-6-23-7-4-21(20)16(14)22/h1,8-9H,3-7H2
InChIKeyYDQGQCXGSFEJTJ-UHFFFAOYSA-N
XLogP2.29
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.74
LogP ≤ 52.29
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 9-chloro-8-(2,4-difluoro-5-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The IUPAC name of 9-chloro-8-(2,4-difluoro-5-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (CID 90434677) is 9-chloro-8-(2,4-difluoro-5-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.
What is the SMILES notation for 9-chloro-8-(2,4-difluoro-5-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The canonical SMILES for 9-chloro-8-(2,4-difluoro-5-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is C#CCOc1cc(-c2c(Cl)n3n(c2=O)CCOCC3)c(F)cc1F.
What is the InChIKey of 9-chloro-8-(2,4-difluoro-5-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The InChIKey is YDQGQCXGSFEJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N2O3/c1-2-5-24-13-8-10(11(18)9-12(13)19)14-15(17)20-3-6-23-7-4-21(20)16(14)22/h1,8-9H,3-7H2.
What are the key properties of 9-chloro-8-(2,4-difluoro-5-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
9-chloro-8-(2,4-difluoro-5-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one has a molecular weight of 354.74 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-(2,4-difluoro-5-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is sourced from PubChem (CID 90434677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).