(7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid

C16H12FNO4 — CID 29159282

IUPAC(7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESO=C1C[C@@H](c2ccc(F)cc2)Cc2[nH]c(=O)c(C(=O)O)cc21
InChIInChI=1S/C16H12FNO4/c17-10-3-1-8(2-4-10)9-5-13-11(14(19)6-9)7-12(16(21)22)15(20)18-13/h1-4,7,9H,5-6H2,(H,18,20)(H,21,22)/t9-/m0/s1
InChIKeyXMIIQDRKCDIZNA-VIFPVBQESA-N
MW301.27 g/mol
LogP2.12
Rot. Bonds2

About (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid

(7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 29159282) has the molecular formula C16H12FNO4 and a molecular weight of 301.27 g/mol. Its IUPAC name is (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID29159282
Molecular FormulaC16H12FNO4
Molecular Weight301.27 g/mol
Exact Mass301.08
IUPAC Name(7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESO=C1C[C@@H](c2ccc(F)cc2)Cc2[nH]c(=O)c(C(=O)O)cc21
InChIInChI=1S/C16H12FNO4/c17-10-3-1-8(2-4-10)9-5-13-11(14(19)6-9)7-12(16(21)22)15(20)18-13/h1-4,7,9H,5-6H2,(H,18,20)(H,21,22)/t9-/m0/s1
InChIKeyXMIIQDRKCDIZNA-VIFPVBQESA-N
XLogP2.12
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid (CID 29159282) is (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid is O=C1C[C@@H](c2ccc(F)cc2)Cc2[nH]c(=O)c(C(=O)O)cc21.
What is the InChIKey of (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is XMIIQDRKCDIZNA-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12FNO4/c17-10-3-1-8(2-4-10)9-5-13-11(14(19)6-9)7-12(16(21)22)15(20)18-13/h1-4,7,9H,5-6H2,(H,18,20)(H,21,22)/t9-/m0/s1.
What are the key properties of (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid?
(7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 301.27 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 29159282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).