methyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate

C19H19Cl2FN2O5 — CID 118684380

IUPACmethyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(/C)COc1cc(-c2c(Cl)n3n(c2=O)CCOCC3)c(F)cc1Cl
InChIInChI=1S/C19H19Cl2FN2O5/c1-11(7-16(25)27-2)10-29-15-8-12(14(22)9-13(15)20)17-18(21)23-3-5-28-6-4-24(23)19(17)26/h7-9H,3-6,10H2,1-2H3/b11-7-
InChIKeyXPXSVQSXTAHOFG-XFFZJAGNSA-N
MW445.27 g/mol
LogP3.29
Rot. Bonds5

About methyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate

methyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate (PubChem CID 118684380) has the molecular formula C19H19Cl2FN2O5 and a molecular weight of 445.27 g/mol. Its IUPAC name is methyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate
PubChem CID118684380
Molecular FormulaC19H19Cl2FN2O5
Molecular Weight445.27 g/mol
Exact Mass444.07
IUPAC Namemethyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(/C)COc1cc(-c2c(Cl)n3n(c2=O)CCOCC3)c(F)cc1Cl
InChIInChI=1S/C19H19Cl2FN2O5/c1-11(7-16(25)27-2)10-29-15-8-12(14(22)9-13(15)20)17-18(21)23-3-5-28-6-4-24(23)19(17)26/h7-9H,3-6,10H2,1-2H3/b11-7-
InChIKeyXPXSVQSXTAHOFG-XFFZJAGNSA-N
XLogP3.29
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate (CID 118684380) is methyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate is COC(=O)/C=C(/C)COc1cc(-c2c(Cl)n3n(c2=O)CCOCC3)c(F)cc1Cl.
What is the InChIKey of methyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate?
The InChIKey is XPXSVQSXTAHOFG-XFFZJAGNSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O5/c1-11(7-16(25)27-2)10-29-15-8-12(14(22)9-13(15)20)17-18(21)23-3-5-28-6-4-24(23)19(17)26/h7-9H,3-6,10H2,1-2H3/b11-7-.
What are the key properties of methyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate?
methyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate has a molecular weight of 445.27 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[2-chloro-5-(9-chloro-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-8-yl)-4-fluorophenoxy]-3-methylbut-2-enoate is sourced from PubChem (CID 118684380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).