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'-cyclobutane]-11-carboxylic acid

C22H22FN5O4 — CID 25253663

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'-cyclobutane]-11-carboxylic acid
SMILESNc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CO2
InChIInChI=1S/C22H22FN5O4/c23-15-16(24)14-18-20(17(15)27-9-8-26-13-4-1-2-7-25-13)32-11-22(5-3-6-22)28(18)10-12(19(14)29)21(30)31/h1-2,4,7,10,27H,3,5-6,8-9,11,24H2,(H,25,26)(H,30,31)
InChIKeyLICRTEFFCPRCPL-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.61
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'-cyclobutane]-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'-cyclobutane]-11-carboxylic acid (PubChem CID 25253663) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 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'-cyclobutane]-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'-cyclobutane]-11-carboxylic acid
PubChem CID25253663
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
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'-cyclobutane]-11-carboxylic acid
SMILESNc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CO2
InChIInChI=1S/C22H22FN5O4/c23-15-16(24)14-18-20(17(15)27-9-8-26-13-4-1-2-7-25-13)32-11-22(5-3-6-22)28(18)10-12(19(14)29)21(30)31/h1-2,4,7,10,27H,3,5-6,8-9,11,24H2,(H,25,26)(H,30,31)
InChIKeyLICRTEFFCPRCPL-UHFFFAOYSA-N
XLogP2.61
TPSA131.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.61
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'-cyclobutane]-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'-cyclobutane]-11-carboxylic acid (CID 25253663) 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'-cyclobutane]-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'-cyclobutane]-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'-cyclobutane]-11-carboxylic acid is Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)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'-cyclobutane]-11-carboxylic acid?
The InChIKey is LICRTEFFCPRCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c23-15-16(24)14-18-20(17(15)27-9-8-26-13-4-1-2-7-25-13)32-11-22(5-3-6-22)28(18)10-12(19(14)29)21(30)31/h1-2,4,7,10,27H,3,5-6,8-9,11,24H2,(H,25,26)(H,30,31).
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'-cyclobutane]-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'-cyclobutane]-11-carboxylic acid has a molecular weight of 439.45 g/mol, XLogP of 2.61, 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'-cyclobutane]-11-carboxylic acid is sourced from PubChem (CID 25253663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).