6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C22H22FN3O2 — CID 134809299

IUPAC6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCc1cc(F)cc(CN2CCc3nc(C(=O)Nc4ccccc4)oc3CC2)c1
InChIInChI=1S/C22H22FN3O2/c1-15-11-16(13-17(23)12-15)14-26-9-7-19-20(8-10-26)28-22(25-19)21(27)24-18-5-3-2-4-6-18/h2-6,11-13H,7-10,14H2,1H3,(H,24,27)
InChIKeyOKVNDEVSNYKJEB-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.98
Rot. Bonds4

About 6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134809299) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134809299
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCc1cc(F)cc(CN2CCc3nc(C(=O)Nc4ccccc4)oc3CC2)c1
InChIInChI=1S/C22H22FN3O2/c1-15-11-16(13-17(23)12-15)14-26-9-7-19-20(8-10-26)28-22(25-19)21(27)24-18-5-3-2-4-6-18/h2-6,11-13H,7-10,14H2,1H3,(H,24,27)
InChIKeyOKVNDEVSNYKJEB-UHFFFAOYSA-N
XLogP3.98
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134809299) is 6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is Cc1cc(F)cc(CN2CCc3nc(C(=O)Nc4ccccc4)oc3CC2)c1.
What is the InChIKey of 6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is OKVNDEVSNYKJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-15-11-16(13-17(23)12-15)14-26-9-7-19-20(8-10-26)28-22(25-19)21(27)24-18-5-3-2-4-6-18/h2-6,11-13H,7-10,14H2,1H3,(H,24,27).
What are the key properties of 6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134809299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).