8-amino-7-fluoro-3,3-dimethyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C21H22FN5O4 — CID 56665085

IUPAC8-amino-7-fluoro-3,3-dimethyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCC1(C)Cn2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCNc4ccccn4)c(c32)O1
InChIInChI=1S/C21H22FN5O4/c1-21(2)10-27-9-11(20(29)30)18(28)13-15(23)14(22)16(19(31-21)17(13)27)26-8-7-25-12-5-3-4-6-24-12/h3-6,9,26H,7-8,10,23H2,1-2H3,(H,24,25)(H,29,30)
InChIKeyVIIBSAKUAWPNFP-UHFFFAOYSA-N
MW427.44 g/mol
LogP2.51
Rot. Bonds6

About 8-amino-7-fluoro-3,3-dimethyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

8-amino-7-fluoro-3,3-dimethyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 56665085) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is 8-amino-7-fluoro-3,3-dimethyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name8-amino-7-fluoro-3,3-dimethyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID56665085
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Name8-amino-7-fluoro-3,3-dimethyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCC1(C)Cn2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCNc4ccccn4)c(c32)O1
InChIInChI=1S/C21H22FN5O4/c1-21(2)10-27-9-11(20(29)30)18(28)13-15(23)14(22)16(19(31-21)17(13)27)26-8-7-25-12-5-3-4-6-24-12/h3-6,9,26H,7-8,10,23H2,1-2H3,(H,24,25)(H,29,30)
InChIKeyVIIBSAKUAWPNFP-UHFFFAOYSA-N
XLogP2.51
TPSA131.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 52.51
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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Related Compounds

Spiroquinolone derivative 1
CID 25253820
(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonitrile
CID 56950795
R-71762
CID 456284
1-Cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 469669
8-(Difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 469670
8-(Difluoromethoxy)-6-fluoro-1-methyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 475928
5-Amino-6-fluoro-1,4-dihydro-8-methoxy-1-methyl-4-oxo-7-[2-(2-pyridylamino)ethylamino]quinoline-3-carboxylic acid
CID 24752942
5-Amino-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-7-[2-(2-pyridylamino)ethylamino]quinoline-3-carboxylic acid
CID 24752945
Garenoxacin Impurity 9
CID 24754025
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
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
6-Amino-7-fluoro-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclopropane]-3-carboxylic acid
CID 25253819

Frequently Asked Questions

What is the IUPAC name of 8-amino-7-fluoro-3,3-dimethyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of 8-amino-7-fluoro-3,3-dimethyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 56665085) is 8-amino-7-fluoro-3,3-dimethyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for 8-amino-7-fluoro-3,3-dimethyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for 8-amino-7-fluoro-3,3-dimethyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC1(C)Cn2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCNc4ccccn4)c(c32)O1.
What is the InChIKey of 8-amino-7-fluoro-3,3-dimethyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is VIIBSAKUAWPNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-21(2)10-27-9-11(20(29)30)18(28)13-15(23)14(22)16(19(31-21)17(13)27)26-8-7-25-12-5-3-4-6-24-12/h3-6,9,26H,7-8,10,23H2,1-2H3,(H,24,25)(H,29,30).
What are the key properties of 8-amino-7-fluoro-3,3-dimethyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
8-amino-7-fluoro-3,3-dimethyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 427.44 g/mol, XLogP of 2.51, 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-3,3-dimethyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 56665085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).