(2S)-8-amino-7-fluoro-N'-hydroxy-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-carboximidamide

C19H22FN7O3 — CID 57398214

IUPAC(2S)-8-amino-7-fluoro-N'-hydroxy-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-carboximidamide
SMILESC[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(/C(N)=N/O)cn1c23
InChIInChI=1S/C19H22FN7O3/c1-10-8-30-18-15(24-3-2-5-26-6-4-23-9-26)13(20)14(21)12-16(18)27(10)7-11(17(12)28)19(22)25-29/h4,6-7,9-10,24,29H,2-3,5,8,21H2,1H3,(H2,22,25)/t10-/m0/s1
InChIKeyXKAGAANVUVPZPH-JTQLQIEISA-N
MW415.43 g/mol
LogP1.47
Rot. Bonds6

About (2S)-8-amino-7-fluoro-N'-hydroxy-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-carboximidamide

(2S)-8-amino-7-fluoro-N'-hydroxy-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-carboximidamide (PubChem CID 57398214) has the molecular formula C19H22FN7O3 and a molecular weight of 415.43 g/mol. Its IUPAC name is (2S)-8-amino-7-fluoro-N'-hydroxy-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-carboximidamide.

Molecular Properties

Compound Name(2S)-8-amino-7-fluoro-N'-hydroxy-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-carboximidamide
PubChem CID57398214
Molecular FormulaC19H22FN7O3
Molecular Weight415.43 g/mol
Exact Mass415.18
IUPAC Name(2S)-8-amino-7-fluoro-N'-hydroxy-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-carboximidamide
SMILESC[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(/C(N)=N/O)cn1c23
InChIInChI=1S/C19H22FN7O3/c1-10-8-30-18-15(24-3-2-5-26-6-4-23-9-26)13(20)14(21)12-16(18)27(10)7-11(17(12)28)19(22)25-29/h4,6-7,9-10,24,29H,2-3,5,8,21H2,1H3,(H2,22,25)/t10-/m0/s1
InChIKeyXKAGAANVUVPZPH-JTQLQIEISA-N
XLogP1.47
TPSA145.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-amino-7-fluoro-N'-hydroxy-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-carboximidamide?
The IUPAC name of (2S)-8-amino-7-fluoro-N'-hydroxy-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-carboximidamide (CID 57398214) is (2S)-8-amino-7-fluoro-N'-hydroxy-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-carboximidamide.
What is the SMILES notation for (2S)-8-amino-7-fluoro-N'-hydroxy-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-carboximidamide?
The canonical SMILES for (2S)-8-amino-7-fluoro-N'-hydroxy-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-carboximidamide is C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(/C(N)=N/O)cn1c23.
What is the InChIKey of (2S)-8-amino-7-fluoro-N'-hydroxy-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-carboximidamide?
The InChIKey is XKAGAANVUVPZPH-JTQLQIEISA-N. The full InChI is InChI=1S/C19H22FN7O3/c1-10-8-30-18-15(24-3-2-5-26-6-4-23-9-26)13(20)14(21)12-16(18)27(10)7-11(17(12)28)19(22)25-29/h4,6-7,9-10,24,29H,2-3,5,8,21H2,1H3,(H2,22,25)/t10-/m0/s1.
What are the key properties of (2S)-8-amino-7-fluoro-N'-hydroxy-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-carboximidamide?
(2S)-8-amino-7-fluoro-N'-hydroxy-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-carboximidamide has a molecular weight of 415.43 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-amino-7-fluoro-N'-hydroxy-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-carboximidamide is sourced from PubChem (CID 57398214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).