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

C19H20FN5O4 — CID 57391252

IUPAC(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESC[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C19H20FN5O4/c1-10-8-29-18-15(23-3-2-5-24-6-4-22-9-24)13(20)14(21)12-16(18)25(10)7-11(17(12)26)19(27)28/h4,6-7,9-10,23H,2-3,5,8,21H2,1H3,(H,27,28)/t10-/m0/s1
InChIKeyQBRXLCMDYVGYLD-JTQLQIEISA-N
MW401.40 g/mol
LogP2.07
Rot. Bonds6

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

(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 57391252) has the molecular formula C19H20FN5O4 and a molecular weight of 401.40 g/mol. Its IUPAC name is (2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-10-oxo-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-6-(3-imidazol-1-ylpropylamino)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID57391252
Molecular FormulaC19H20FN5O4
Molecular Weight401.40 g/mol
Exact Mass401.15
IUPAC Name(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESC[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C19H20FN5O4/c1-10-8-29-18-15(23-3-2-5-24-6-4-22-9-24)13(20)14(21)12-16(18)25(10)7-11(17(12)26)19(27)28/h4,6-7,9-10,23H,2-3,5,8,21H2,1H3,(H,27,28)/t10-/m0/s1
InChIKeyQBRXLCMDYVGYLD-JTQLQIEISA-N
XLogP2.07
TPSA124.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.07
H-Bond Donors ≤ 53
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-6-(3-imidazol-1-ylpropylamino)-2-methyl-10-oxo-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-6-(3-imidazol-1-ylpropylamino)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 57391252) is (2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-10-oxo-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-6-(3-imidazol-1-ylpropylamino)-2-methyl-10-oxo-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-6-(3-imidazol-1-ylpropylamino)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of (2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is QBRXLCMDYVGYLD-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20FN5O4/c1-10-8-29-18-15(23-3-2-5-24-6-4-22-9-24)13(20)14(21)12-16(18)25(10)7-11(17(12)26)19(27)28/h4,6-7,9-10,23H,2-3,5,8,21H2,1H3,(H,27,28)/t10-/m0/s1.
What are the key properties of (2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 401.40 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 57391252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).