6-amino-8-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-7-fluoro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid

C23H24FN7O6 — CID 25254141

IUPAC6-amino-8-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-7-fluoro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
SMILESNc1nc(NCCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2OCCC42CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H24FN7O6/c24-15-16(25)14-18-20(17(15)28-8-7-27-13-3-2-12(31(35)36)21(26)29-13)37-9-6-23(4-1-5-23)30(18)10-11(19(14)32)22(33)34/h2-3,10,28H,1,4-9,25H2,(H,33,34)(H3,26,27,29)
InChIKeyKICHIJWHGDNJIZ-UHFFFAOYSA-N
MW513.49 g/mol
LogP2.49
Rot. Bonds7

About 6-amino-8-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-7-fluoro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid

6-amino-8-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-7-fluoro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid (PubChem CID 25254141) has the molecular formula C23H24FN7O6 and a molecular weight of 513.49 g/mol. Its IUPAC name is 6-amino-8-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-7-fluoro-4-oxospiro[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-8-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-7-fluoro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
PubChem CID25254141
Molecular FormulaC23H24FN7O6
Molecular Weight513.49 g/mol
Exact Mass513.18
IUPAC Name6-amino-8-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-7-fluoro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
SMILESNc1nc(NCCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2OCCC42CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H24FN7O6/c24-15-16(25)14-18-20(17(15)28-8-7-27-13-3-2-12(31(35)36)21(26)29-13)37-9-6-23(4-1-5-23)30(18)10-11(19(14)32)22(33)34/h2-3,10,28H,1,4-9,25H2,(H,33,34)(H3,26,27,29)
InChIKeyKICHIJWHGDNJIZ-UHFFFAOYSA-N
XLogP2.49
TPSA200.66 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-7-fluoro-4-oxospiro[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-8-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-7-fluoro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid (CID 25254141) is 6-amino-8-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-7-fluoro-4-oxospiro[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-8-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-7-fluoro-4-oxospiro[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-8-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-7-fluoro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid is Nc1nc(NCCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2OCCC42CCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-amino-8-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-7-fluoro-4-oxospiro[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 KICHIJWHGDNJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O6/c24-15-16(25)14-18-20(17(15)28-8-7-27-13-3-2-12(31(35)36)21(26)29-13)37-9-6-23(4-1-5-23)30(18)10-11(19(14)32)22(33)34/h2-3,10,28H,1,4-9,25H2,(H,33,34)(H3,26,27,29).
What are the key properties of 6-amino-8-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-7-fluoro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid?
6-amino-8-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-7-fluoro-4-oxospiro[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 513.49 g/mol, XLogP of 2.49, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-7-fluoro-4-oxospiro[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 25254141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).