(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-carboxylic acid

C20H20FN5O4 — CID 53484135

IUPAC(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-carboxylic acid
SMILESC[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C20H20FN5O4/c1-10-9-30-19-16(25-7-6-24-12-4-2-3-5-23-12)14(21)15(22)13-17(19)26(10)8-11(18(13)27)20(28)29/h2-5,8,10,25H,6-7,9,22H2,1H3,(H,23,24)(H,28,29)/t10-/m0/s1
InChIKeyBEOOHAUYYYZCER-JTQLQIEISA-N
MW413.41 g/mol
LogP2.29
Rot. Bonds6

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 53484135) has the molecular formula C20H20FN5O4 and a molecular weight of 413.41 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID53484135
Molecular FormulaC20H20FN5O4
Molecular Weight413.41 g/mol
Exact Mass413.15
IUPAC Name(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-carboxylic acid
SMILESC[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C20H20FN5O4/c1-10-9-30-19-16(25-7-6-24-12-4-2-3-5-23-12)14(21)15(22)13-17(19)26(10)8-11(18(13)27)20(28)29/h2-5,8,10,25H,6-7,9,22H2,1H3,(H,23,24)(H,28,29)/t10-/m0/s1
InChIKeyBEOOHAUYYYZCER-JTQLQIEISA-N
XLogP2.29
TPSA131.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.29
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 (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 53484135) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is BEOOHAUYYYZCER-JTQLQIEISA-N. The full InChI is InChI=1S/C20H20FN5O4/c1-10-9-30-19-16(25-7-6-24-12-4-2-3-5-23-12)14(21)15(22)13-17(19)26(10)8-11(18(13)27)20(28)29/h2-5,8,10,25H,6-7,9,22H2,1H3,(H,23,24)(H,28,29)/t10-/m0/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 413.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 53484135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).