(2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C24H23FN4O5 — CID 157232049

IUPAC(2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESC[C@H]1COc2c(N3CC[C@@H](CC(=O)Nc4ccccn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C24H23FN4O5/c1-13-12-34-23-20-15(22(31)16(24(32)33)11-29(13)20)9-17(25)21(23)28-7-5-14(10-28)8-19(30)27-18-4-2-3-6-26-18/h2-4,6,9,11,13-14H,5,7-8,10,12H2,1H3,(H,32,33)(H,26,27,30)/t13-,14-/m0/s1
InChIKeyPIVUNNUQAFIORY-KBPBESRZSA-N
MW466.47 g/mol
LogP3.04
Rot. Bonds5

About (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 157232049) has the molecular formula C24H23FN4O5 and a molecular weight of 466.47 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID157232049
Molecular FormulaC24H23FN4O5
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name(2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESC[C@H]1COc2c(N3CC[C@@H](CC(=O)Nc4ccccn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C24H23FN4O5/c1-13-12-34-23-20-15(22(31)16(24(32)33)11-29(13)20)9-17(25)21(23)28-7-5-14(10-28)8-19(30)27-18-4-2-3-6-26-18/h2-4,6,9,11,13-14H,5,7-8,10,12H2,1H3,(H,32,33)(H,26,27,30)/t13-,14-/m0/s1
InChIKeyPIVUNNUQAFIORY-KBPBESRZSA-N
XLogP3.04
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 157232049) is (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1COc2c(N3CC[C@@H](CC(=O)Nc4ccccn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is PIVUNNUQAFIORY-KBPBESRZSA-N. The full InChI is InChI=1S/C24H23FN4O5/c1-13-12-34-23-20-15(22(31)16(24(32)33)11-29(13)20)9-17(25)21(23)28-7-5-14(10-28)8-19(30)27-18-4-2-3-6-26-18/h2-4,6,9,11,13-14H,5,7-8,10,12H2,1H3,(H,32,33)(H,26,27,30)/t13-,14-/m0/s1.
What are the key properties of (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
(2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 466.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 157232049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).