7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid

C24H23FN6O4 — CID 146433594

IUPAC7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid
SMILESCC(c1nc(-c2ccncc2)no1)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](CN)C3)cc21
InChIInChI=1S/C24H23FN6O4/c1-13(23-28-22(29-35-23)15-2-5-27-6-3-15)31-12-17(24(33)34)21(32)16-8-18(25)20(9-19(16)31)30-7-4-14(10-26)11-30/h2-3,5-6,8-9,12-14H,4,7,10-11,26H2,1H3,(H,33,34)/t13?,14-/m0/s1
InChIKeyVRWUBSSUSJURIS-KZUDCZAMSA-N
MW478.48 g/mol
LogP2.68
Rot. Bonds6

About 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid

7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid (PubChem CID 146433594) has the molecular formula C24H23FN6O4 and a molecular weight of 478.48 g/mol. Its IUPAC name is 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid
PubChem CID146433594
Molecular FormulaC24H23FN6O4
Molecular Weight478.48 g/mol
Exact Mass478.18
IUPAC Name7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid
SMILESCC(c1nc(-c2ccncc2)no1)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](CN)C3)cc21
InChIInChI=1S/C24H23FN6O4/c1-13(23-28-22(29-35-23)15-2-5-27-6-3-15)31-12-17(24(33)34)21(32)16-8-18(25)20(9-19(16)31)30-7-4-14(10-26)11-30/h2-3,5-6,8-9,12-14H,4,7,10-11,26H2,1H3,(H,33,34)/t13?,14-/m0/s1
InChIKeyVRWUBSSUSJURIS-KZUDCZAMSA-N
XLogP2.68
TPSA140.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid?
The IUPAC name of 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid (CID 146433594) is 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid is CC(c1nc(-c2ccncc2)no1)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](CN)C3)cc21.
What is the InChIKey of 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid?
The InChIKey is VRWUBSSUSJURIS-KZUDCZAMSA-N. The full InChI is InChI=1S/C24H23FN6O4/c1-13(23-28-22(29-35-23)15-2-5-27-6-3-15)31-12-17(24(33)34)21(32)16-8-18(25)20(9-19(16)31)30-7-4-14(10-26)11-30/h2-3,5-6,8-9,12-14H,4,7,10-11,26H2,1H3,(H,33,34)/t13?,14-/m0/s1.
What are the key properties of 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid?
7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid has a molecular weight of 478.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 146433594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).