6-amino-7-fluoro-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'-cyclopentane]-3-carboxylic acid

C24H26FN5O4 — CID 25253821

IUPAC6-amino-7-fluoro-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'-cyclopentane]-3-carboxylic acid
SMILESNc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CCO2
InChIInChI=1S/C24H26FN5O4/c25-17-18(26)16-20-22(19(17)29-11-10-28-15-5-1-4-9-27-15)34-12-8-24(6-2-3-7-24)30(20)13-14(21(16)31)23(32)33/h1,4-5,9,13,29H,2-3,6-8,10-12,26H2,(H,27,28)(H,32,33)
InChIKeyGFWDYJFWIGODHK-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.39
Rot. Bonds6

About 6-amino-7-fluoro-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'-cyclopentane]-3-carboxylic acid

6-amino-7-fluoro-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'-cyclopentane]-3-carboxylic acid (PubChem CID 25253821) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is 6-amino-7-fluoro-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'-cyclopentane]-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-7-fluoro-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'-cyclopentane]-3-carboxylic acid
PubChem CID25253821
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name6-amino-7-fluoro-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'-cyclopentane]-3-carboxylic acid
SMILESNc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CCO2
InChIInChI=1S/C24H26FN5O4/c25-17-18(26)16-20-22(19(17)29-11-10-28-15-5-1-4-9-27-15)34-12-8-24(6-2-3-7-24)30(20)13-14(21(16)31)23(32)33/h1,4-5,9,13,29H,2-3,6-8,10-12,26H2,(H,27,28)(H,32,33)
InChIKeyGFWDYJFWIGODHK-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
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-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'-cyclopentane]-3-carboxylic acid?
The IUPAC name of 6-amino-7-fluoro-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'-cyclopentane]-3-carboxylic acid (CID 25253821) is 6-amino-7-fluoro-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'-cyclopentane]-3-carboxylic acid.
What is the SMILES notation for 6-amino-7-fluoro-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'-cyclopentane]-3-carboxylic acid?
The canonical SMILES for 6-amino-7-fluoro-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'-cyclopentane]-3-carboxylic acid is Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CCO2.
What is the InChIKey of 6-amino-7-fluoro-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'-cyclopentane]-3-carboxylic acid?
The InChIKey is GFWDYJFWIGODHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4/c25-17-18(26)16-20-22(19(17)29-11-10-28-15-5-1-4-9-27-15)34-12-8-24(6-2-3-7-24)30(20)13-14(21(16)31)23(32)33/h1,4-5,9,13,29H,2-3,6-8,10-12,26H2,(H,27,28)(H,32,33).
What are the key properties of 6-amino-7-fluoro-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'-cyclopentane]-3-carboxylic acid?
6-amino-7-fluoro-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'-cyclopentane]-3-carboxylic acid has a molecular weight of 467.50 g/mol, XLogP of 3.39, 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-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'-cyclopentane]-3-carboxylic acid is sourced from PubChem (CID 25253821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).