N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide

C19H18BrFN2O3 — CID 46405968

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide
SMILESO=C(CN1CCCc2cc(F)ccc21)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H18BrFN2O3/c20-14-9-17-18(26-7-6-25-17)10-15(14)22-19(24)11-23-5-1-2-12-8-13(21)3-4-16(12)23/h3-4,8-10H,1-2,5-7,11H2,(H,22,24)
InChIKeyRGCDLFMPVKAHPW-UHFFFAOYSA-N
MW421.27 g/mol
LogP3.75
Rot. Bonds3

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide (PubChem CID 46405968) has the molecular formula C19H18BrFN2O3 and a molecular weight of 421.27 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide
PubChem CID46405968
Molecular FormulaC19H18BrFN2O3
Molecular Weight421.27 g/mol
Exact Mass420.05
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide
SMILESO=C(CN1CCCc2cc(F)ccc21)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H18BrFN2O3/c20-14-9-17-18(26-7-6-25-17)10-15(14)22-19(24)11-23-5-1-2-12-8-13(21)3-4-16(12)23/h3-4,8-10H,1-2,5-7,11H2,(H,22,24)
InChIKeyRGCDLFMPVKAHPW-UHFFFAOYSA-N
XLogP3.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide (CID 46405968) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide is O=C(CN1CCCc2cc(F)ccc21)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide?
The InChIKey is RGCDLFMPVKAHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O3/c20-14-9-17-18(26-7-6-25-17)10-15(14)22-19(24)11-23-5-1-2-12-8-13(21)3-4-16(12)23/h3-4,8-10H,1-2,5-7,11H2,(H,22,24).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide has a molecular weight of 421.27 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)acetamide is sourced from PubChem (CID 46405968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).