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

C14H12F3N5O — CID 177050071

IUPAC4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
SMILES[N-]=[N+]=NC1CCCCc2oc(-c3ccnc(C(F)(F)F)c3)nc21
InChIInChI=1S/C14H12F3N5O/c15-14(16,17)11-7-8(5-6-19-11)13-20-12-9(21-22-18)3-1-2-4-10(12)23-13/h5-7,9H,1-4H2
InChIKeyRCNWBQRMNURTNA-UHFFFAOYSA-N
MW323.28 g/mol
LogP4.83
Rot. Bonds2

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

4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole (PubChem CID 177050071) has the molecular formula C14H12F3N5O and a molecular weight of 323.28 g/mol. Its IUPAC name is 4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
PubChem CID177050071
Molecular FormulaC14H12F3N5O
Molecular Weight323.28 g/mol
Exact Mass323.10
IUPAC Name4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
SMILES[N-]=[N+]=NC1CCCCc2oc(-c3ccnc(C(F)(F)F)c3)nc21
InChIInChI=1S/C14H12F3N5O/c15-14(16,17)11-7-8(5-6-19-11)13-20-12-9(21-22-18)3-1-2-4-10(12)23-13/h5-7,9H,1-4H2
InChIKeyRCNWBQRMNURTNA-UHFFFAOYSA-N
XLogP4.83
TPSA87.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 54.83
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
The IUPAC name of 4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole (CID 177050071) is 4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole.
What is the SMILES notation for 4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
The canonical SMILES for 4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole is [N-]=[N+]=NC1CCCCc2oc(-c3ccnc(C(F)(F)F)c3)nc21.
What is the InChIKey of 4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
The InChIKey is RCNWBQRMNURTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O/c15-14(16,17)11-7-8(5-6-19-11)13-20-12-9(21-22-18)3-1-2-4-10(12)23-13/h5-7,9H,1-4H2.
What are the key properties of 4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole has a molecular weight of 323.28 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole is sourced from PubChem (CID 177050071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).