3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid

C15H12FNO5 — CID 68715065

IUPAC3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)c2c3c1ccc(=O)n3[C@H](CO)CO2
InChIInChI=1S/C15H12FNO5/c16-11-5-8(1-4-13(20)21)10-2-3-12(19)17-9(6-18)7-22-15(11)14(10)17/h1-5,9,18H,6-7H2,(H,20,21)/t9-/m1/s1
InChIKeyCRHMVKPWZNKQMB-SECBINFHSA-N
MW305.26 g/mol
LogP1.16
Rot. Bonds3

About 3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid

3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid (PubChem CID 68715065) has the molecular formula C15H12FNO5 and a molecular weight of 305.26 g/mol. Its IUPAC name is 3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid
PubChem CID68715065
Molecular FormulaC15H12FNO5
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Name3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)c2c3c1ccc(=O)n3[C@H](CO)CO2
InChIInChI=1S/C15H12FNO5/c16-11-5-8(1-4-13(20)21)10-2-3-12(19)17-9(6-18)7-22-15(11)14(10)17/h1-5,9,18H,6-7H2,(H,20,21)/t9-/m1/s1
InChIKeyCRHMVKPWZNKQMB-SECBINFHSA-N
XLogP1.16
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid?
The IUPAC name of 3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid (CID 68715065) is 3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid?
The canonical SMILES for 3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)c2c3c1ccc(=O)n3[C@H](CO)CO2.
What is the InChIKey of 3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid?
The InChIKey is CRHMVKPWZNKQMB-SECBINFHSA-N. The full InChI is InChI=1S/C15H12FNO5/c16-11-5-8(1-4-13(20)21)10-2-3-12(19)17-9(6-18)7-22-15(11)14(10)17/h1-5,9,18H,6-7H2,(H,20,21)/t9-/m1/s1.
What are the key properties of 3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid?
3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid has a molecular weight of 305.26 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid is sourced from PubChem (CID 68715065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).