N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2-fluorobenzamide

C19H13ClFN3O3 — CID 58487147

IUPACN-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2-fluorobenzamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OCCO3)cn1)c1ccccc1F
InChIInChI=1S/C19H13ClFN3O3/c20-13-8-17-16(26-5-6-27-17)7-12(13)15-9-23-18(10-22-15)24-19(25)11-3-1-2-4-14(11)21/h1-4,7-10H,5-6H2,(H,23,24,25)
InChIKeyXYTZCQLIYSZDJO-UHFFFAOYSA-N
MW385.78 g/mol
LogP3.96
Rot. Bonds3

About N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2-fluorobenzamide

N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2-fluorobenzamide (PubChem CID 58487147) has the molecular formula C19H13ClFN3O3 and a molecular weight of 385.78 g/mol. Its IUPAC name is N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2-fluorobenzamide
PubChem CID58487147
Molecular FormulaC19H13ClFN3O3
Molecular Weight385.78 g/mol
Exact Mass385.06
IUPAC NameN-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2-fluorobenzamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OCCO3)cn1)c1ccccc1F
InChIInChI=1S/C19H13ClFN3O3/c20-13-8-17-16(26-5-6-27-17)7-12(13)15-9-23-18(10-22-15)24-19(25)11-3-1-2-4-14(11)21/h1-4,7-10H,5-6H2,(H,23,24,25)
InChIKeyXYTZCQLIYSZDJO-UHFFFAOYSA-N
XLogP3.96
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2-fluorobenzamide (CID 58487147) is N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2-fluorobenzamide is O=C(Nc1cnc(-c2cc3c(cc2Cl)OCCO3)cn1)c1ccccc1F.
What is the InChIKey of N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2-fluorobenzamide?
The InChIKey is XYTZCQLIYSZDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O3/c20-13-8-17-16(26-5-6-27-17)7-12(13)15-9-23-18(10-22-15)24-19(25)11-3-1-2-4-14(11)21/h1-4,7-10H,5-6H2,(H,23,24,25).
What are the key properties of N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2-fluorobenzamide?
N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2-fluorobenzamide has a molecular weight of 385.78 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 58487147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).