5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid

C23H24FN3O4 — CID 24754021

IUPAC5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid
SMILESCOc1c(NCCCc2ccccc2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C23H24FN3O4/c1-31-22-19(26-11-5-8-13-6-3-2-4-7-13)17(24)18(25)16-20(22)27(14-9-10-14)12-15(21(16)28)23(29)30/h2-4,6-7,12,14,26H,5,8-11,25H2,1H3,(H,29,30)
InChIKeySCUNYAMJRPWYRG-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.81
Rot. Bonds8

About 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid (PubChem CID 24754021) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid
PubChem CID24754021
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid
SMILESCOc1c(NCCCc2ccccc2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C23H24FN3O4/c1-31-22-19(26-11-5-8-13-6-3-2-4-7-13)17(24)18(25)16-20(22)27(14-9-10-14)12-15(21(16)28)23(29)30/h2-4,6-7,12,14,26H,5,8-11,25H2,1H3,(H,29,30)
InChIKeySCUNYAMJRPWYRG-UHFFFAOYSA-N
XLogP3.81
TPSA106.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid?
The IUPAC name of 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid (CID 24754021) is 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid is COc1c(NCCCc2ccccc2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid?
The InChIKey is SCUNYAMJRPWYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-31-22-19(26-11-5-8-13-6-3-2-4-7-13)17(24)18(25)16-20(22)27(14-9-10-14)12-15(21(16)28)23(29)30/h2-4,6-7,12,14,26H,5,8-11,25H2,1H3,(H,29,30).
What are the key properties of 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid?
5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid has a molecular weight of 425.46 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid is sourced from PubChem (CID 24754021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).