5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C19H23FN2O2 — CID 3237720

IUPAC5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2onc(C(=O)NCc3ccc(F)cc3)c2C1
InChIInChI=1S/C19H23FN2O2/c1-19(2,3)13-6-9-16-15(10-13)17(22-24-16)18(23)21-11-12-4-7-14(20)8-5-12/h4-5,7-8,13H,6,9-11H2,1-3H3,(H,21,23)
InChIKeyXPSGCFSWDPKUMC-UHFFFAOYSA-N
MW330.40 g/mol
LogP3.89
Rot. Bonds3

About 5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 3237720) has the molecular formula C19H23FN2O2 and a molecular weight of 330.40 g/mol. Its IUPAC name is 5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID3237720
Molecular FormulaC19H23FN2O2
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Name5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2onc(C(=O)NCc3ccc(F)cc3)c2C1
InChIInChI=1S/C19H23FN2O2/c1-19(2,3)13-6-9-16-15(10-13)17(22-24-16)18(23)21-11-12-4-7-14(20)8-5-12/h4-5,7-8,13H,6,9-11H2,1-3H3,(H,21,23)
InChIKeyXPSGCFSWDPKUMC-UHFFFAOYSA-N
XLogP3.89
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 3237720) is 5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC(C)(C)C1CCc2onc(C(=O)NCc3ccc(F)cc3)c2C1.
What is the InChIKey of 5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is XPSGCFSWDPKUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2/c1-19(2,3)13-6-9-16-15(10-13)17(22-24-16)18(23)21-11-12-4-7-14(20)8-5-12/h4-5,7-8,13H,6,9-11H2,1-3H3,(H,21,23).
What are the key properties of 5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 330.40 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 3237720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).