4-[(2S)-1-[(2S,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid

C25H34FN3O3 — CID 71024585

IUPAC4-[(2S)-1-[(2S,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid
SMILESC[C@H]1CC[C@@H](C[C@H](C)n2c(=O)c(C(=O)O)nc3ccc(F)cc32)N1C1CCCCCCC1
InChIInChI=1S/C25H34FN3O3/c1-16-10-12-20(28(16)19-8-6-4-3-5-7-9-19)14-17(2)29-22-15-18(26)11-13-21(22)27-23(24(29)30)25(31)32/h11,13,15-17,19-20H,3-10,12,14H2,1-2H3,(H,31,32)/t16-,17-,20-/m0/s1
InChIKeyJCBLLZZKHUOHBL-ZWOKBUDYSA-N
MW443.56 g/mol
LogP5.15
Rot. Bonds5

About 4-[(2S)-1-[(2S,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid

4-[(2S)-1-[(2S,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 71024585) has the molecular formula C25H34FN3O3 and a molecular weight of 443.56 g/mol. Its IUPAC name is 4-[(2S)-1-[(2S,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-1-[(2S,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid
PubChem CID71024585
Molecular FormulaC25H34FN3O3
Molecular Weight443.56 g/mol
Exact Mass443.26
IUPAC Name4-[(2S)-1-[(2S,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid
SMILESC[C@H]1CC[C@@H](C[C@H](C)n2c(=O)c(C(=O)O)nc3ccc(F)cc32)N1C1CCCCCCC1
InChIInChI=1S/C25H34FN3O3/c1-16-10-12-20(28(16)19-8-6-4-3-5-7-9-19)14-17(2)29-22-15-18(26)11-13-21(22)27-23(24(29)30)25(31)32/h11,13,15-17,19-20H,3-10,12,14H2,1-2H3,(H,31,32)/t16-,17-,20-/m0/s1
InChIKeyJCBLLZZKHUOHBL-ZWOKBUDYSA-N
XLogP5.15
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(2S,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(2S)-1-[(2S,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid (CID 71024585) is 4-[(2S)-1-[(2S,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(2S)-1-[(2S,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(2S)-1-[(2S,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid is C[C@H]1CC[C@@H](C[C@H](C)n2c(=O)c(C(=O)O)nc3ccc(F)cc32)N1C1CCCCCCC1.
What is the InChIKey of 4-[(2S)-1-[(2S,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is JCBLLZZKHUOHBL-ZWOKBUDYSA-N. The full InChI is InChI=1S/C25H34FN3O3/c1-16-10-12-20(28(16)19-8-6-4-3-5-7-9-19)14-17(2)29-22-15-18(26)11-13-21(22)27-23(24(29)30)25(31)32/h11,13,15-17,19-20H,3-10,12,14H2,1-2H3,(H,31,32)/t16-,17-,20-/m0/s1.
What are the key properties of 4-[(2S)-1-[(2S,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid?
4-[(2S)-1-[(2S,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 443.56 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[(2S,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 71024585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).