(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-carboxamide

C19H21FN6O3 — CID 57403470

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-carboxamide
SMILESC[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23
InChIInChI=1S/C19H21FN6O3/c1-10-8-29-18-15(24-3-2-5-25-6-4-23-9-25)13(20)14(21)12-16(18)26(10)7-11(17(12)27)19(22)28/h4,6-7,9-10,24H,2-3,5,8,21H2,1H3,(H2,22,28)/t10-/m0/s1
InChIKeyHYNHVVWFEAQTSQ-JTQLQIEISA-N
MW400.41 g/mol
LogP1.47
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-carboxamide

(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-carboxamide (PubChem CID 57403470) has the molecular formula C19H21FN6O3 and a molecular weight of 400.41 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-carboxamide.

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-carboxamide
PubChem CID57403470
Molecular FormulaC19H21FN6O3
Molecular Weight400.41 g/mol
Exact Mass400.17
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-carboxamide
SMILESC[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23
InChIInChI=1S/C19H21FN6O3/c1-10-8-29-18-15(24-3-2-5-25-6-4-23-9-25)13(20)14(21)12-16(18)26(10)7-11(17(12)27)19(22)28/h4,6-7,9-10,24H,2-3,5,8,21H2,1H3,(H2,22,28)/t10-/m0/s1
InChIKeyHYNHVVWFEAQTSQ-JTQLQIEISA-N
XLogP1.47
TPSA130.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.47
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-carboxamide?
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-carboxamide (CID 57403470) 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-carboxamide.
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-carboxamide?
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-carboxamide is C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(N)=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-carboxamide?
The InChIKey is HYNHVVWFEAQTSQ-JTQLQIEISA-N. The full InChI is InChI=1S/C19H21FN6O3/c1-10-8-29-18-15(24-3-2-5-25-6-4-23-9-25)13(20)14(21)12-16(18)26(10)7-11(17(12)27)19(22)28/h4,6-7,9-10,24H,2-3,5,8,21H2,1H3,(H2,22,28)/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-carboxamide?
(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-carboxamide has a molecular weight of 400.41 g/mol, XLogP of 1.47, 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-carboxamide is sourced from PubChem (CID 57403470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).