[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate

C16H16FN3O3 — CID 19292026

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
SMILESCC1CCc2onc(C(=O)O/N=C(\N)c3ccc(F)cc3)c2C1
InChIInChI=1S/C16H16FN3O3/c1-9-2-7-13-12(8-9)14(19-22-13)16(21)23-20-15(18)10-3-5-11(17)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,18,20)
InChIKeyLJUHOWKJUFOPRD-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.42
Rot. Bonds3

About [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate (PubChem CID 19292026) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
PubChem CID19292026
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
SMILESCC1CCc2onc(C(=O)O/N=C(\N)c3ccc(F)cc3)c2C1
InChIInChI=1S/C16H16FN3O3/c1-9-2-7-13-12(8-9)14(19-22-13)16(21)23-20-15(18)10-3-5-11(17)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,18,20)
InChIKeyLJUHOWKJUFOPRD-UHFFFAOYSA-N
XLogP2.42
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate (CID 19292026) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate is CC1CCc2onc(C(=O)O/N=C(\N)c3ccc(F)cc3)c2C1.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
The InChIKey is LJUHOWKJUFOPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-9-2-7-13-12(8-9)14(19-22-13)16(21)23-20-15(18)10-3-5-11(17)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,18,20).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate is sourced from PubChem (CID 19292026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).