(5R)-5-(azidomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one

C16H12FN7O2 — CID 11617301

IUPAC(5R)-5-(azidomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NC[C@H]1CN(c2ccc(-n3nc4ccccc4n3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H12FN7O2/c17-12-7-10(23-9-11(8-19-22-18)26-16(23)25)5-6-15(12)24-20-13-3-1-2-4-14(13)21-24/h1-7,11H,8-9H2/t11-/m0/s1
InChIKeyQRXKQQDRZFTUMW-NSHDSACASA-N
MW353.32 g/mol
LogP3.20
Rot. Bonds4

About (5R)-5-(azidomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one

(5R)-5-(azidomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 11617301) has the molecular formula C16H12FN7O2 and a molecular weight of 353.32 g/mol. Its IUPAC name is (5R)-5-(azidomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(azidomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
PubChem CID11617301
Molecular FormulaC16H12FN7O2
Molecular Weight353.32 g/mol
Exact Mass353.10
IUPAC Name(5R)-5-(azidomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NC[C@H]1CN(c2ccc(-n3nc4ccccc4n3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H12FN7O2/c17-12-7-10(23-9-11(8-19-22-18)26-16(23)25)5-6-15(12)24-20-13-3-1-2-4-14(13)21-24/h1-7,11H,8-9H2/t11-/m0/s1
InChIKeyQRXKQQDRZFTUMW-NSHDSACASA-N
XLogP3.20
TPSA109.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 53.20
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'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(azidomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-(azidomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one (CID 11617301) is (5R)-5-(azidomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-(azidomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-(azidomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one is [N-]=[N+]=NC[C@H]1CN(c2ccc(-n3nc4ccccc4n3)c(F)c2)C(=O)O1.
What is the InChIKey of (5R)-5-(azidomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is QRXKQQDRZFTUMW-NSHDSACASA-N. The full InChI is InChI=1S/C16H12FN7O2/c17-12-7-10(23-9-11(8-19-22-18)26-16(23)25)5-6-15(12)24-20-13-3-1-2-4-14(13)21-24/h1-7,11H,8-9H2/t11-/m0/s1.
What are the key properties of (5R)-5-(azidomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
(5R)-5-(azidomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 353.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(azidomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11617301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).