(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

C19H20FN9O2 — CID 25264966

IUPAC(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESC[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(-c4nn[nH]n4)cn1c23
InChIInChI=1S/C19H20FN9O2/c1-10-8-31-18-15(23-3-2-5-28-6-4-22-9-28)13(20)14(21)12-16(18)29(10)7-11(17(12)30)19-24-26-27-25-19/h4,6-7,9-10,23H,2-3,5,8,21H2,1H3,(H,24,25,26,27)/t10-/m0/s1
InChIKeyPGGOXLGRXYEHIB-JTQLQIEISA-N
MW425.43 g/mol
LogP1.55
Rot. Bonds6

About (2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (PubChem CID 25264966) has the molecular formula C19H20FN9O2 and a molecular weight of 425.43 g/mol. Its IUPAC name is (2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

Molecular Properties

Compound Name(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
PubChem CID25264966
Molecular FormulaC19H20FN9O2
Molecular Weight425.43 g/mol
Exact Mass425.17
IUPAC Name(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESC[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(-c4nn[nH]n4)cn1c23
InChIInChI=1S/C19H20FN9O2/c1-10-8-31-18-15(23-3-2-5-28-6-4-22-9-28)13(20)14(21)12-16(18)29(10)7-11(17(12)30)19-24-26-27-25-19/h4,6-7,9-10,23H,2-3,5,8,21H2,1H3,(H,24,25,26,27)/t10-/m0/s1
InChIKeyPGGOXLGRXYEHIB-JTQLQIEISA-N
XLogP1.55
TPSA141.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one with MolForge

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Related Compounds

(2S)-8-amino-6-[3-(N-ethylanilino)propylamino]-7-fluoro-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(1H-1,2,4-triazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;(2S)-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;dihydrochloride
CID 159321962
8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002918
ethyl (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 70670284
6-amino-7-fluoro-8-(3-imidazol-1-ylpropylamino)-4-oxospiro[1,10-diazatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carbonitrile
CID 143777674
(2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde
CID 88885556
2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline
CID 28826187
8-amino-6-(3-imidazol-1-ylpropylamino)-2,2,7-trimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
CID 143541615
3-acetyl-6-amino-7-fluoro-8-(3-imidazol-1-ylpropylamino)-12,12-dimethyl-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraen-4-one;(2S)-11-acetyl-8-amino-7-fluoro-2-methyl-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;bis((2R)-11-acetyl-8-amino-7-fluoro-2-methyl-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one);(2S)-11-acetyl-8-amino-7-fluoro-2-propan-2-yl-6-(3-pyridin-2-ylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2,2-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;6-amino-7-fluoro-3,12,12-trimethyl-8-(3-pyridin-2-ylpropylamino)-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraen-4-one;tris(2,2,2-trifluoroacetaldehyde);trihydrochloride
CID 159188586
11-acetyl-8-amino-6-[2-[(2,6-dimethylquinolin-4-yl)amino]ethylamino]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 143541610
(2S)-8-amino-6-[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59003002
8-(3-imidazol-1-ylpropylamino)-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 71002969
5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid
CID 24753944

Frequently Asked Questions

What is the IUPAC name of (2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The IUPAC name of (2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (CID 25264966) is (2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.
What is the SMILES notation for (2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The canonical SMILES for (2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(-c4nn[nH]n4)cn1c23.
What is the InChIKey of (2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The InChIKey is PGGOXLGRXYEHIB-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20FN9O2/c1-10-8-31-18-15(23-3-2-5-28-6-4-22-9-28)13(20)14(21)12-16(18)29(10)7-11(17(12)30)19-24-26-27-25-19/h4,6-7,9-10,23H,2-3,5,8,21H2,1H3,(H,24,25,26,27)/t10-/m0/s1.
What are the key properties of (2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
(2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one has a molecular weight of 425.43 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-amino-7-fluoro-6-(3-imidazol-1-ylpropylamino)-2-methyl-11-(2H-tetrazol-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is sourced from PubChem (CID 25264966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).