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

C23H25FN6O3 — CID 25253980

IUPAC6-amino-7-fluoro-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[1,10-diazatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
SMILESNc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCN2
InChIInChI=1S/C23H25FN6O3/c24-16-17(25)15-20-19(18(16)29-11-10-27-14-4-1-2-8-26-14)28-9-7-23(5-3-6-23)30(20)12-13(21(15)31)22(32)33/h1-2,4,8,12,28-29H,3,5-7,9-11,25H2,(H,26,27)(H,32,33)
InChIKeyKEGNPOJAGGIWSW-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.03
Rot. Bonds6

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

6-amino-7-fluoro-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[1,10-diazatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid (PubChem CID 25253980) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 6-amino-7-fluoro-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[1,10-diazatricyclo[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-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[1,10-diazatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
PubChem CID25253980
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name6-amino-7-fluoro-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[1,10-diazatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
SMILESNc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCN2
InChIInChI=1S/C23H25FN6O3/c24-16-17(25)15-20-19(18(16)29-11-10-27-14-4-1-2-8-26-14)28-9-7-23(5-3-6-23)30(20)12-13(21(15)31)22(32)33/h1-2,4,8,12,28-29H,3,5-7,9-11,25H2,(H,26,27)(H,32,33)
InChIKeyKEGNPOJAGGIWSW-UHFFFAOYSA-N
XLogP3.03
TPSA134.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.03
H-Bond Donors ≤ 55
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[1,10-diazatricyclo[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-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[1,10-diazatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid (CID 25253980) is 6-amino-7-fluoro-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[1,10-diazatricyclo[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-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[1,10-diazatricyclo[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-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[1,10-diazatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid is Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCN2.
What is the InChIKey of 6-amino-7-fluoro-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[1,10-diazatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid?
The InChIKey is KEGNPOJAGGIWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c24-16-17(25)15-20-19(18(16)29-11-10-27-14-4-1-2-8-26-14)28-9-7-23(5-3-6-23)30(20)12-13(21(15)31)22(32)33/h1-2,4,8,12,28-29H,3,5-7,9-11,25H2,(H,26,27)(H,32,33).
What are the key properties of 6-amino-7-fluoro-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[1,10-diazatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid?
6-amino-7-fluoro-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[1,10-diazatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid has a molecular weight of 452.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 5 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[1,10-diazatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid is sourced from PubChem (CID 25253980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).