1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide

C23H23BrClFN2O2 — CID 118732912

IUPAC1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide
SMILESO=C(NCCCCCCBr)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C23H23BrClFN2O2/c24-10-6-1-2-7-11-27-23(30)18-15-28(14-16-8-4-3-5-9-16)21-13-19(25)20(26)12-17(21)22(18)29/h3-5,8-9,12-13,15H,1-2,6-7,10-11,14H2,(H,27,30)
InChIKeyDZGVVDVEFOAAGD-UHFFFAOYSA-N
MW493.80 g/mol
LogP5.53
Rot. Bonds9

About 1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide

1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide (PubChem CID 118732912) has the molecular formula C23H23BrClFN2O2 and a molecular weight of 493.80 g/mol. Its IUPAC name is 1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide
PubChem CID118732912
Molecular FormulaC23H23BrClFN2O2
Molecular Weight493.80 g/mol
Exact Mass492.06
IUPAC Name1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide
SMILESO=C(NCCCCCCBr)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C23H23BrClFN2O2/c24-10-6-1-2-7-11-27-23(30)18-15-28(14-16-8-4-3-5-9-16)21-13-19(25)20(26)12-17(21)22(18)29/h3-5,8-9,12-13,15H,1-2,6-7,10-11,14H2,(H,27,30)
InChIKeyDZGVVDVEFOAAGD-UHFFFAOYSA-N
XLogP5.53
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.80
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide (CID 118732912) is 1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide is O=C(NCCCCCCBr)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O.
What is the InChIKey of 1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide?
The InChIKey is DZGVVDVEFOAAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClFN2O2/c24-10-6-1-2-7-11-27-23(30)18-15-28(14-16-8-4-3-5-9-16)21-13-19(25)20(26)12-17(21)22(18)29/h3-5,8-9,12-13,15H,1-2,6-7,10-11,14H2,(H,27,30).
What are the key properties of 1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide?
1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide has a molecular weight of 493.80 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(6-bromohexyl)-7-chloro-6-fluoro-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 118732912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).