3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole

C14H14ClFN2O2 — CID 167948449

IUPAC3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole
SMILESFc1nc(Cl)ccc1OCc1noc2c1CCCCC2
InChIInChI=1S/C14H14ClFN2O2/c15-13-7-6-12(14(16)17-13)19-8-10-9-4-2-1-3-5-11(9)20-18-10/h6-7H,1-5,8H2
InChIKeyKQTKWKHXAPCLMA-UHFFFAOYSA-N
MW296.73 g/mol
LogP3.71
Rot. Bonds3

About 3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole

3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole (PubChem CID 167948449) has the molecular formula C14H14ClFN2O2 and a molecular weight of 296.73 g/mol. Its IUPAC name is 3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole.

Molecular Properties

Compound Name3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole
PubChem CID167948449
Molecular FormulaC14H14ClFN2O2
Molecular Weight296.73 g/mol
Exact Mass296.07
IUPAC Name3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole
SMILESFc1nc(Cl)ccc1OCc1noc2c1CCCCC2
InChIInChI=1S/C14H14ClFN2O2/c15-13-7-6-12(14(16)17-13)19-8-10-9-4-2-1-3-5-11(9)20-18-10/h6-7H,1-5,8H2
InChIKeyKQTKWKHXAPCLMA-UHFFFAOYSA-N
XLogP3.71
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole with MolForge

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

Launch Full Analysis

Related Compounds

1-[6-(3-Chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione
CID 160511459
3-[2-[2-Chloro-5-(difluoromethoxy)-4-pyridinyl]ethyl]-5-methyl-1,2-oxazole
CID 177773558
3-[[4-[(6-Chloro-2-pyridinyl)methoxy]phenyl]methyl]-1,2-oxazole
CID 141170970

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole?
The IUPAC name of 3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole (CID 167948449) is 3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole.
What is the SMILES notation for 3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole?
The canonical SMILES for 3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole is Fc1nc(Cl)ccc1OCc1noc2c1CCCCC2.
What is the InChIKey of 3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole?
The InChIKey is KQTKWKHXAPCLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2/c15-13-7-6-12(14(16)17-13)19-8-10-9-4-2-1-3-5-11(9)20-18-10/h6-7H,1-5,8H2.
What are the key properties of 3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole?
3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole has a molecular weight of 296.73 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-fluoro-3-pyridinyl)oxymethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole is sourced from PubChem (CID 167948449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).