5-amino-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]-1H-quinoline-3-carboxylic acid

C18H18FN5O4 — CID 24752945

IUPAC5-amino-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]-1H-quinoline-3-carboxylic acid
SMILESCOc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C18H18FN5O4/c1-28-17-14-11(16(25)9(8-24-14)18(26)27)13(20)12(19)15(17)23-7-6-22-10-4-2-3-5-21-10/h2-5,8,23H,6-7,20H2,1H3,(H,21,22)(H,24,25)(H,26,27)
InChIKeySPPVBCJZCJPHMA-UHFFFAOYSA-N
MW387.37 g/mol
LogP1.88
Rot. Bonds7

About 5-amino-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]-1H-quinoline-3-carboxylic acid

5-amino-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]-1H-quinoline-3-carboxylic acid (PubChem CID 24752945) has the molecular formula C18H18FN5O4 and a molecular weight of 387.37 g/mol. Its IUPAC name is 5-amino-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]-1H-quinoline-3-carboxylic acid
PubChem CID24752945
Molecular FormulaC18H18FN5O4
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name5-amino-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]-1H-quinoline-3-carboxylic acid
SMILESCOc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C18H18FN5O4/c1-28-17-14-11(16(25)9(8-24-14)18(26)27)13(20)12(19)15(17)23-7-6-22-10-4-2-3-5-21-10/h2-5,8,23H,6-7,20H2,1H3,(H,21,22)(H,24,25)(H,26,27)
InChIKeySPPVBCJZCJPHMA-UHFFFAOYSA-N
XLogP1.88
TPSA142.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]-1H-quinoline-3-carboxylic acid?
The IUPAC name of 5-amino-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]-1H-quinoline-3-carboxylic acid (CID 24752945) is 5-amino-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]-1H-quinoline-3-carboxylic acid is COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)c[nH]c12.
What is the InChIKey of 5-amino-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]-1H-quinoline-3-carboxylic acid?
The InChIKey is SPPVBCJZCJPHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O4/c1-28-17-14-11(16(25)9(8-24-14)18(26)27)13(20)12(19)15(17)23-7-6-22-10-4-2-3-5-21-10/h2-5,8,23H,6-7,20H2,1H3,(H,21,22)(H,24,25)(H,26,27).
What are the key properties of 5-amino-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]-1H-quinoline-3-carboxylic acid?
5-amino-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]-1H-quinoline-3-carboxylic acid has a molecular weight of 387.37 g/mol, XLogP of 1.88, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-fluoro-8-methoxy-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 24752945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).