8-amino-7-fluoro-2,2-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 56661675

IUPAC8-amino-7-fluoro-2,2-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)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C21H22FN5O4/c1-21(2)10-31-19-16(26-8-7-25-12-5-3-4-6-24-12)14(22)15(23)13-17(19)27(21)9-11(18(13)28)20(29)30/h3-6,9,26H,7-8,10,23H2,1-2H3,(H,24,25)(H,29,30)
InChIKeyFUIGNTOGYCMMEX-UHFFFAOYSA-N
MW427.44 g/mol
LogP2.47
Rot. Bonds6

About 8-amino-7-fluoro-2,2-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-2,2-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 56661675) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is 8-amino-7-fluoro-2,2-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-2,2-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 CID56661675
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Name8-amino-7-fluoro-2,2-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)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C21H22FN5O4/c1-21(2)10-31-19-16(26-8-7-25-12-5-3-4-6-24-12)14(22)15(23)13-17(19)27(21)9-11(18(13)28)20(29)30/h3-6,9,26H,7-8,10,23H2,1-2H3,(H,24,25)(H,29,30)
InChIKeyFUIGNTOGYCMMEX-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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-2,2-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-2,2-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 56661675) is 8-amino-7-fluoro-2,2-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-2,2-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-2,2-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)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of 8-amino-7-fluoro-2,2-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 FUIGNTOGYCMMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-21(2)10-31-19-16(26-8-7-25-12-5-3-4-6-24-12)14(22)15(23)13-17(19)27(21)9-11(18(13)28)20(29)30/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-2,2-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-2,2-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 2.47, 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-2,2-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 56661675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).