(2S)-8-amino-7-fluoro-10-oxo-2-propan-2-yl-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

C22H24FN5O4 — CID 56661674

IUPAC(2S)-8-amino-7-fluoro-10-oxo-2-propan-2-yl-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
SMILESCC(C)[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C22H24FN5O4/c1-11(2)13-10-32-21-18(27-8-7-26-14-5-3-4-6-25-14)16(23)17(24)15-19(21)28(13)9-12(20(15)29)22(30)31/h3-6,9,11,13,27H,7-8,10,24H2,1-2H3,(H,25,26)(H,30,31)/t13-/m1/s1
InChIKeyZIRAHAUOVJHDAU-CYBMUJFWSA-N
MW441.46 g/mol
LogP2.93
Rot. Bonds7

About (2S)-8-amino-7-fluoro-10-oxo-2-propan-2-yl-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-10-oxo-2-propan-2-yl-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 56661674) has the molecular formula C22H24FN5O4 and a molecular weight of 441.46 g/mol. Its IUPAC name is (2S)-8-amino-7-fluoro-10-oxo-2-propan-2-yl-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-10-oxo-2-propan-2-yl-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 CID56661674
Molecular FormulaC22H24FN5O4
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name(2S)-8-amino-7-fluoro-10-oxo-2-propan-2-yl-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
SMILESCC(C)[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C22H24FN5O4/c1-11(2)13-10-32-21-18(27-8-7-26-14-5-3-4-6-25-14)16(23)17(24)15-19(21)28(13)9-12(20(15)29)22(30)31/h3-6,9,11,13,27H,7-8,10,24H2,1-2H3,(H,25,26)(H,30,31)/t13-/m1/s1
InChIKeyZIRAHAUOVJHDAU-CYBMUJFWSA-N
XLogP2.93
TPSA131.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 52.93
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-10-oxo-2-propan-2-yl-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-10-oxo-2-propan-2-yl-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 56661674) is (2S)-8-amino-7-fluoro-10-oxo-2-propan-2-yl-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-10-oxo-2-propan-2-yl-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-10-oxo-2-propan-2-yl-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 CC(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-10-oxo-2-propan-2-yl-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 ZIRAHAUOVJHDAU-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24FN5O4/c1-11(2)13-10-32-21-18(27-8-7-26-14-5-3-4-6-25-14)16(23)17(24)15-19(21)28(13)9-12(20(15)29)22(30)31/h3-6,9,11,13,27H,7-8,10,24H2,1-2H3,(H,25,26)(H,30,31)/t13-/m1/s1.
What are the key properties of (2S)-8-amino-7-fluoro-10-oxo-2-propan-2-yl-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-10-oxo-2-propan-2-yl-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 441.46 g/mol, XLogP of 2.93, 7 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-10-oxo-2-propan-2-yl-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 56661674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).