(2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C10H9FN4O3 — CID 164829825

IUPAC(2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILES[N-]=[N+]=NC[C@H]1COc2c(cc(F)cc2C(N)=O)O1
InChIInChI=1S/C10H9FN4O3/c11-5-1-7(10(12)16)9-8(2-5)18-6(4-17-9)3-14-15-13/h1-2,6H,3-4H2,(H2,12,16)/t6-/m0/s1
InChIKeyZFTGPDFHJSAITB-LURJTMIESA-N
MW252.21 g/mol
LogP1.37
Rot. Bonds3

About (2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide

(2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 164829825) has the molecular formula C10H9FN4O3 and a molecular weight of 252.21 g/mol. Its IUPAC name is (2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound Name(2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID164829825
Molecular FormulaC10H9FN4O3
Molecular Weight252.21 g/mol
Exact Mass252.07
IUPAC Name(2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILES[N-]=[N+]=NC[C@H]1COc2c(cc(F)cc2C(N)=O)O1
InChIInChI=1S/C10H9FN4O3/c11-5-1-7(10(12)16)9-8(2-5)18-6(4-17-9)3-14-15-13/h1-2,6H,3-4H2,(H2,12,16)/t6-/m0/s1
InChIKeyZFTGPDFHJSAITB-LURJTMIESA-N
XLogP1.37
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 155318778
1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 155324142
[(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate
CID 164829829
3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 91428665
3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 91535920
(8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one
CID 86587693
6-[(2S)-2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide
CID 95212983
2-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid
CID 163204538
[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112466
[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112467
[[4-[(5S)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea
CID 22966220
[[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea
CID 59905901

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of (2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 164829825) is (2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for (2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for (2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide is [N-]=[N+]=NC[C@H]1COc2c(cc(F)cc2C(N)=O)O1.
What is the InChIKey of (2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is ZFTGPDFHJSAITB-LURJTMIESA-N. The full InChI is InChI=1S/C10H9FN4O3/c11-5-1-7(10(12)16)9-8(2-5)18-6(4-17-9)3-14-15-13/h1-2,6H,3-4H2,(H2,12,16)/t6-/m0/s1.
What are the key properties of (2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
(2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 252.21 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 164829825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).