8-fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

C26H22FN3O4 — CID 24968150

IUPAC8-fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3ccc(N4CCOCC4)nc3)cc2)c2c(F)cccc2c1=O
InChIInChI=1S/C26H22FN3O4/c27-22-3-1-2-20-24(22)30(16-21(25(20)31)26(32)33)15-17-4-6-18(7-5-17)19-8-9-23(28-14-19)29-10-12-34-13-11-29/h1-9,14,16H,10-13,15H2,(H,32,33)
InChIKeyBXBRUBXZDVKNQH-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.79
Rot. Bonds5

About 8-fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

8-fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 24968150) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is 8-fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID24968150
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC Name8-fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3ccc(N4CCOCC4)nc3)cc2)c2c(F)cccc2c1=O
InChIInChI=1S/C26H22FN3O4/c27-22-3-1-2-20-24(22)30(16-21(25(20)31)26(32)33)15-17-4-6-18(7-5-17)19-8-9-23(28-14-19)29-10-12-34-13-11-29/h1-9,14,16H,10-13,15H2,(H,32,33)
InChIKeyBXBRUBXZDVKNQH-UHFFFAOYSA-N
XLogP3.79
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 24968150) is 8-fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-c3ccc(N4CCOCC4)nc3)cc2)c2c(F)cccc2c1=O.
What is the InChIKey of 8-fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is BXBRUBXZDVKNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4/c27-22-3-1-2-20-24(22)30(16-21(25(20)31)26(32)33)15-17-4-6-18(7-5-17)19-8-9-23(28-14-19)29-10-12-34-13-11-29/h1-9,14,16H,10-13,15H2,(H,32,33).
What are the key properties of 8-fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
8-fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 459.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-[[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24968150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).