3-(8-bromo-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-(1-chloropentan-3-yl)-1H-pyrazin-2-one

C19H23BrClN3O2 — CID 69396012

IUPAC3-(8-bromo-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-(1-chloropentan-3-yl)-1H-pyrazin-2-one
SMILESCCC(CCCl)c1c[nH]c(=O)c(N2CCCc3cc(OC)cc(Br)c32)n1
InChIInChI=1S/C19H23BrClN3O2/c1-3-12(6-7-21)16-11-22-19(25)18(23-16)24-8-4-5-13-9-14(26-2)10-15(20)17(13)24/h9-12H,3-8H2,1-2H3,(H,22,25)
InChIKeyZRRMLAKWCTWZCM-UHFFFAOYSA-N
MW440.77 g/mol
LogP4.75
Rot. Bonds6

About 3-(8-bromo-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-(1-chloropentan-3-yl)-1H-pyrazin-2-one

3-(8-bromo-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-(1-chloropentan-3-yl)-1H-pyrazin-2-one (PubChem CID 69396012) has the molecular formula C19H23BrClN3O2 and a molecular weight of 440.77 g/mol. Its IUPAC name is 3-(8-bromo-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-(1-chloropentan-3-yl)-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-(8-bromo-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-(1-chloropentan-3-yl)-1H-pyrazin-2-one
PubChem CID69396012
Molecular FormulaC19H23BrClN3O2
Molecular Weight440.77 g/mol
Exact Mass439.07
IUPAC Name3-(8-bromo-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-(1-chloropentan-3-yl)-1H-pyrazin-2-one
SMILESCCC(CCCl)c1c[nH]c(=O)c(N2CCCc3cc(OC)cc(Br)c32)n1
InChIInChI=1S/C19H23BrClN3O2/c1-3-12(6-7-21)16-11-22-19(25)18(23-16)24-8-4-5-13-9-14(26-2)10-15(20)17(13)24/h9-12H,3-8H2,1-2H3,(H,22,25)
InChIKeyZRRMLAKWCTWZCM-UHFFFAOYSA-N
XLogP4.75
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.77
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8-bromo-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-(1-chloropentan-3-yl)-1H-pyrazin-2-one?
The IUPAC name of 3-(8-bromo-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-(1-chloropentan-3-yl)-1H-pyrazin-2-one (CID 69396012) is 3-(8-bromo-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-(1-chloropentan-3-yl)-1H-pyrazin-2-one.
What is the SMILES notation for 3-(8-bromo-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-(1-chloropentan-3-yl)-1H-pyrazin-2-one?
The canonical SMILES for 3-(8-bromo-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-(1-chloropentan-3-yl)-1H-pyrazin-2-one is CCC(CCCl)c1c[nH]c(=O)c(N2CCCc3cc(OC)cc(Br)c32)n1.
What is the InChIKey of 3-(8-bromo-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-(1-chloropentan-3-yl)-1H-pyrazin-2-one?
The InChIKey is ZRRMLAKWCTWZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrClN3O2/c1-3-12(6-7-21)16-11-22-19(25)18(23-16)24-8-4-5-13-9-14(26-2)10-15(20)17(13)24/h9-12H,3-8H2,1-2H3,(H,22,25).
What are the key properties of 3-(8-bromo-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-(1-chloropentan-3-yl)-1H-pyrazin-2-one?
3-(8-bromo-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-(1-chloropentan-3-yl)-1H-pyrazin-2-one has a molecular weight of 440.77 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromo-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-(1-chloropentan-3-yl)-1H-pyrazin-2-one is sourced from PubChem (CID 69396012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).