8-amino-7-fluoro-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid

C23H24FN5O4 — CID 25195477

IUPAC8-amino-7-fluoro-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
SMILESNc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2
InChIInChI=1S/C23H24FN5O4/c24-16-17(25)15-19-21(18(16)28-10-9-27-14-5-1-4-8-26-14)33-12-23(6-2-3-7-23)29(19)11-13(20(15)30)22(31)32/h1,4-5,8,11,28H,2-3,6-7,9-10,12,25H2,(H,26,27)(H,31,32)
InChIKeyWAYOWHQFYFTAPH-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.00
Rot. Bonds6

About 8-amino-7-fluoro-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid

8-amino-7-fluoro-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid (PubChem CID 25195477) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is 8-amino-7-fluoro-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid.

Molecular Properties

Compound Name8-amino-7-fluoro-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
PubChem CID25195477
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name8-amino-7-fluoro-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
SMILESNc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2
InChIInChI=1S/C23H24FN5O4/c24-16-17(25)15-19-21(18(16)28-10-9-27-14-5-1-4-8-26-14)33-12-23(6-2-3-7-23)29(19)11-13(20(15)30)22(31)32/h1,4-5,8,11,28H,2-3,6-7,9-10,12,25H2,(H,26,27)(H,31,32)
InChIKeyWAYOWHQFYFTAPH-UHFFFAOYSA-N
XLogP3.00
TPSA131.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.00
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 8-amino-7-fluoro-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?
The IUPAC name of 8-amino-7-fluoro-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid (CID 25195477) is 8-amino-7-fluoro-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid.
What is the SMILES notation for 8-amino-7-fluoro-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?
The canonical SMILES for 8-amino-7-fluoro-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid is Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2.
What is the InChIKey of 8-amino-7-fluoro-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?
The InChIKey is WAYOWHQFYFTAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O4/c24-16-17(25)15-19-21(18(16)28-10-9-27-14-5-1-4-8-26-14)33-12-23(6-2-3-7-23)29(19)11-13(20(15)30)22(31)32/h1,4-5,8,11,28H,2-3,6-7,9-10,12,25H2,(H,26,27)(H,31,32).
What are the key properties of 8-amino-7-fluoro-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?
8-amino-7-fluoro-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid has a molecular weight of 453.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-fluoro-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid is sourced from PubChem (CID 25195477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).