3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one

C21H21F3N4O3 — CID 51929656

About 3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one

3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one (PubChem CID 51929656) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
• PubChem CID: 51929656
• Molecular Formula: C21H21F3N4O3
• Molecular Weight: 434.42 g/mol
• Exact Mass: 434.16
• IUPAC Name: 3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
• SMILES: C[C@H](C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)n1c(=O)oc2ccccc21
• InChI: InChI=1S/C21H21F3N4O3/c1-14(28-16-5-2-3-6-17(16)31-20(28)30)19(29)27-10-4-9-26(11-12-27)18-8-7-15(13-25-18)21(22,23)24/h2-3,5-8,13-14H,4,9-12H2,1H3/t14-/m1/s1
• InChIKey: XVBVSKLSMLYONJ-CQSZACIVSA-N
• XLogP: 3.31
• TPSA: 71.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.42
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one (CID 51929656) is 3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one is C[C@H](C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)n1c(=O)oc2ccccc21.

What is the InChIKey of 3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one?

The InChIKey is XVBVSKLSMLYONJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-14(28-16-5-2-3-6-17(16)31-20(28)30)19(29)27-10-4-9-26(11-12-27)18-8-7-15(13-25-18)21(22,23)24/h2-3,5-8,13-14H,4,9-12H2,1H3/t14-/m1/s1.

What are the key properties of 3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one?

3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one has a molecular weight of 434.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 51929656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).