6-amino-7-fluoro-12-methyl-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid

C24H26FN5O4 — CID 25253822

IUPAC6-amino-7-fluoro-12-methyl-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
SMILESCC1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C12CCC2
InChIInChI=1S/C24H26FN5O4/c1-13-12-34-22-19(29-10-9-28-15-5-2-3-8-27-15)17(25)18(26)16-20(22)30(24(13)6-4-7-24)11-14(21(16)31)23(32)33/h2-3,5,8,11,13,29H,4,6-7,9-10,12,26H2,1H3,(H,27,28)(H,32,33)
InChIKeyYJBDZDUXHXQAIZ-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.25
Rot. Bonds6

About 6-amino-7-fluoro-12-methyl-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid

6-amino-7-fluoro-12-methyl-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid (PubChem CID 25253822) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is 6-amino-7-fluoro-12-methyl-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-7-fluoro-12-methyl-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
PubChem CID25253822
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name6-amino-7-fluoro-12-methyl-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
SMILESCC1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C12CCC2
InChIInChI=1S/C24H26FN5O4/c1-13-12-34-22-19(29-10-9-28-15-5-2-3-8-27-15)17(25)18(26)16-20(22)30(24(13)6-4-7-24)11-14(21(16)31)23(32)33/h2-3,5,8,11,13,29H,4,6-7,9-10,12,26H2,1H3,(H,27,28)(H,32,33)
InChIKeyYJBDZDUXHXQAIZ-UHFFFAOYSA-N
XLogP3.25
TPSA131.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-fluoro-12-methyl-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid?
The IUPAC name of 6-amino-7-fluoro-12-methyl-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid (CID 25253822) is 6-amino-7-fluoro-12-methyl-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid.
What is the SMILES notation for 6-amino-7-fluoro-12-methyl-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid?
The canonical SMILES for 6-amino-7-fluoro-12-methyl-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid is CC1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C12CCC2.
What is the InChIKey of 6-amino-7-fluoro-12-methyl-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid?
The InChIKey is YJBDZDUXHXQAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-13-12-34-22-19(29-10-9-28-15-5-2-3-8-27-15)17(25)18(26)16-20(22)30(24(13)6-4-7-24)11-14(21(16)31)23(32)33/h2-3,5,8,11,13,29H,4,6-7,9-10,12,26H2,1H3,(H,27,28)(H,32,33).
What are the key properties of 6-amino-7-fluoro-12-methyl-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid?
6-amino-7-fluoro-12-methyl-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid has a molecular weight of 467.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-fluoro-12-methyl-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid is sourced from PubChem (CID 25253822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).