8-amino-7-fluoro-6-[2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]ethylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-3,1'-cyclobutane]-11-carboxylic acid

C24H27FN4O4 — CID 143777687

IUPAC8-amino-7-fluoro-6-[2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]ethylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-3,1'-cyclobutane]-11-carboxylic acid
SMILESC=C(/C=C\C=C/C)NCCNc1c(F)c(N)c2c(=O)c(C(=O)O)cn3c2c1OC1(CCC1)C3
InChIInChI=1S/C24H27FN4O4/c1-3-4-5-7-14(2)27-10-11-28-19-17(25)18(26)16-20-22(19)33-24(8-6-9-24)13-29(20)12-15(21(16)30)23(31)32/h3-5,7,12,27-28H,2,6,8-11,13,26H2,1H3,(H,31,32)/b4-3-,7-5-
InChIKeyQYUMEGLMVNUEAZ-MRWCJKGFSA-N
MW454.50 g/mol
LogP3.38
Rot. Bonds8

About 8-amino-7-fluoro-6-[2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]ethylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-3,1'-cyclobutane]-11-carboxylic acid

8-amino-7-fluoro-6-[2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]ethylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-3,1'-cyclobutane]-11-carboxylic acid (PubChem CID 143777687) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is 8-amino-7-fluoro-6-[2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]ethylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-3,1'-cyclobutane]-11-carboxylic acid.

Molecular Properties

Compound Name8-amino-7-fluoro-6-[2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]ethylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-3,1'-cyclobutane]-11-carboxylic acid
PubChem CID143777687
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name8-amino-7-fluoro-6-[2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]ethylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-3,1'-cyclobutane]-11-carboxylic acid
SMILESC=C(/C=C\C=C/C)NCCNc1c(F)c(N)c2c(=O)c(C(=O)O)cn3c2c1OC1(CCC1)C3
InChIInChI=1S/C24H27FN4O4/c1-3-4-5-7-14(2)27-10-11-28-19-17(25)18(26)16-20-22(19)33-24(8-6-9-24)13-29(20)12-15(21(16)30)23(31)32/h3-5,7,12,27-28H,2,6,8-11,13,26H2,1H3,(H,31,32)/b4-3-,7-5-
InChIKeyQYUMEGLMVNUEAZ-MRWCJKGFSA-N
XLogP3.38
TPSA118.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-7-fluoro-6-[2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]ethylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-3,1'-cyclobutane]-11-carboxylic acid?
The IUPAC name of 8-amino-7-fluoro-6-[2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]ethylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-3,1'-cyclobutane]-11-carboxylic acid (CID 143777687) is 8-amino-7-fluoro-6-[2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]ethylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-3,1'-cyclobutane]-11-carboxylic acid.
What is the SMILES notation for 8-amino-7-fluoro-6-[2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]ethylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-3,1'-cyclobutane]-11-carboxylic acid?
The canonical SMILES for 8-amino-7-fluoro-6-[2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]ethylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-3,1'-cyclobutane]-11-carboxylic acid is C=C(/C=C\C=C/C)NCCNc1c(F)c(N)c2c(=O)c(C(=O)O)cn3c2c1OC1(CCC1)C3.
What is the InChIKey of 8-amino-7-fluoro-6-[2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]ethylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-3,1'-cyclobutane]-11-carboxylic acid?
The InChIKey is QYUMEGLMVNUEAZ-MRWCJKGFSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-3-4-5-7-14(2)27-10-11-28-19-17(25)18(26)16-20-22(19)33-24(8-6-9-24)13-29(20)12-15(21(16)30)23(31)32/h3-5,7,12,27-28H,2,6,8-11,13,26H2,1H3,(H,31,32)/b4-3-,7-5-.
What are the key properties of 8-amino-7-fluoro-6-[2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]ethylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-3,1'-cyclobutane]-11-carboxylic acid?
8-amino-7-fluoro-6-[2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]ethylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-3,1'-cyclobutane]-11-carboxylic acid has a molecular weight of 454.50 g/mol, XLogP of 3.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-fluoro-6-[2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]ethylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-3,1'-cyclobutane]-11-carboxylic acid is sourced from PubChem (CID 143777687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).