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

C21H21FN4O4 — CID 57403371

IUPAC(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESC[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C21H21FN4O4/c1-11-10-30-20-17(25-8-4-6-12-5-2-3-7-24-12)15(22)16(23)14-18(20)26(11)9-13(19(14)27)21(28)29/h2-3,5,7,9,11,25H,4,6,8,10,23H2,1H3,(H,28,29)/t11-/m0/s1
InChIKeyFUXRIKOZGPOPDN-NSHDSACASA-N
MW412.42 g/mol
LogP2.81
Rot. Bonds6

About (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-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-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 57403371) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-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-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID57403371
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESC[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C21H21FN4O4/c1-11-10-30-20-17(25-8-4-6-12-5-2-3-7-24-12)15(22)16(23)14-18(20)26(11)9-13(19(14)27)21(28)29/h2-3,5,7,9,11,25H,4,6,8,10,23H2,1H3,(H,28,29)/t11-/m0/s1
InChIKeyFUXRIKOZGPOPDN-NSHDSACASA-N
XLogP2.81
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3-pyridin-2-ylpropylamino)-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-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 57403371) is (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-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-(3-pyridin-2-ylpropylamino)-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-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1COc2c(NCCCc3ccccn3)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-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is FUXRIKOZGPOPDN-NSHDSACASA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-11-10-30-20-17(25-8-4-6-12-5-2-3-7-24-12)15(22)16(23)14-18(20)26(11)9-13(19(14)27)21(28)29/h2-3,5,7,9,11,25H,4,6,8,10,23H2,1H3,(H,28,29)/t11-/m0/s1.
What are the key properties of (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-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-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 412.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 57403371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).