ethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

C15H13FN4O4 — CID 14501373

IUPACethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(N=[N+]=[N-])c(F)cc3c1=O)OC[C@@H]2C
InChIInChI=1S/C15H13FN4O4/c1-3-23-15(22)9-5-20-7(2)6-24-14-11(18-19-17)10(16)4-8(12(14)20)13(9)21/h4-5,7H,3,6H2,1-2H3/t7-/m0/s1
InChIKeyVGFAUIZSMQOSFE-ZETCQYMHSA-N
MW332.29 g/mol
LogP3.21
Rot. Bonds3

About ethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

ethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate (PubChem CID 14501373) has the molecular formula C15H13FN4O4 and a molecular weight of 332.29 g/mol. Its IUPAC name is ethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
PubChem CID14501373
Molecular FormulaC15H13FN4O4
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC Nameethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(N=[N+]=[N-])c(F)cc3c1=O)OC[C@@H]2C
InChIInChI=1S/C15H13FN4O4/c1-3-23-15(22)9-5-20-7(2)6-24-14-11(18-19-17)10(16)4-8(12(14)20)13(9)21/h4-5,7H,3,6H2,1-2H3/t7-/m0/s1
InChIKeyVGFAUIZSMQOSFE-ZETCQYMHSA-N
XLogP3.21
TPSA106.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate with MolForge

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Related Compounds

ethyl (2S)-7-fluoro-6-iodo-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 90244338
ethyl 2-(chloromethyl)-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 13309009
ethyl 6-cyclopropyl-7,8-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
CID 15136244
(2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 688333
(2R)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 6921683
(2R)-6-bromo-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 70384057
(2S)-6-[ethyl(nitroso)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 175674042
gallium tris((2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate)
CID 51037624
(2R)-6-(1-aminocyclopropyl)-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 10041563
2-prop-2-ynylpent-4-ynyl (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 126673263
7-fluoro-2-methyl-10-oxo-6-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 122197431
7-fluoro-6-(2-hydroxy-4-methylpiperazin-1-yl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 170454307

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?
The IUPAC name of ethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate (CID 14501373) is ethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.
What is the SMILES notation for ethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?
The canonical SMILES for ethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate is CCOC(=O)c1cn2c3c(c(N=[N+]=[N-])c(F)cc3c1=O)OC[C@@H]2C.
What is the InChIKey of ethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?
The InChIKey is VGFAUIZSMQOSFE-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H13FN4O4/c1-3-23-15(22)9-5-20-7(2)6-24-14-11(18-19-17)10(16)4-8(12(14)20)13(9)21/h4-5,7H,3,6H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?
ethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate has a molecular weight of 332.29 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate is sourced from PubChem (CID 14501373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).