7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C19H19BrClFN2O3 — CID 71082224

IUPAC7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCCCCOc1c2n(cc(Br)c1=O)CCN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C19H19BrClFN2O3/c1-2-3-8-27-18-16-19(26)24(7-6-23(16)11-13(20)17(18)25)10-12-4-5-15(22)14(21)9-12/h4-5,9,11H,2-3,6-8,10H2,1H3
InChIKeyBJNIJDOYEYIBRN-UHFFFAOYSA-N
MW457.73 g/mol
LogP4.24
Rot. Bonds6

About 7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 71082224) has the molecular formula C19H19BrClFN2O3 and a molecular weight of 457.73 g/mol. Its IUPAC name is 7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID71082224
Molecular FormulaC19H19BrClFN2O3
Molecular Weight457.73 g/mol
Exact Mass456.03
IUPAC Name7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCCCCOc1c2n(cc(Br)c1=O)CCN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C19H19BrClFN2O3/c1-2-3-8-27-18-16-19(26)24(7-6-23(16)11-13(20)17(18)25)10-12-4-5-15(22)14(21)9-12/h4-5,9,11H,2-3,6-8,10H2,1H3
InChIKeyBJNIJDOYEYIBRN-UHFFFAOYSA-N
XLogP4.24
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.73
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 71082224) is 7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is CCCCOc1c2n(cc(Br)c1=O)CCN(Cc1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of 7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is BJNIJDOYEYIBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClFN2O3/c1-2-3-8-27-18-16-19(26)24(7-6-23(16)11-13(20)17(18)25)10-12-4-5-15(22)14(21)9-12/h4-5,9,11H,2-3,6-8,10H2,1H3.
What are the key properties of 7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 457.73 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 71082224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).