1-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-cyclopentylethanone

C23H33N3O2 — CID 25266053

IUPAC1-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-cyclopentylethanone
SMILESCC(C)(C)c1ccc2oc(N3CCCN(C(=O)CC4CCCC4)CC3)nc2c1
InChIInChI=1S/C23H33N3O2/c1-23(2,3)18-9-10-20-19(16-18)24-22(28-20)26-12-6-11-25(13-14-26)21(27)15-17-7-4-5-8-17/h9-10,16-17H,4-8,11-15H2,1-3H3
InChIKeyLZIKAIVCFXVWDZ-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.74
Rot. Bonds3

About 1-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-cyclopentylethanone

1-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-cyclopentylethanone (PubChem CID 25266053) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-cyclopentylethanone
PubChem CID25266053
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name1-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-cyclopentylethanone
SMILESCC(C)(C)c1ccc2oc(N3CCCN(C(=O)CC4CCCC4)CC3)nc2c1
InChIInChI=1S/C23H33N3O2/c1-23(2,3)18-9-10-20-19(16-18)24-22(28-20)26-12-6-11-25(13-14-26)21(27)15-17-7-4-5-8-17/h9-10,16-17H,4-8,11-15H2,1-3H3
InChIKeyLZIKAIVCFXVWDZ-UHFFFAOYSA-N
XLogP4.74
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-cyclopentylethanone (CID 25266053) is 1-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-cyclopentylethanone is CC(C)(C)c1ccc2oc(N3CCCN(C(=O)CC4CCCC4)CC3)nc2c1.
What is the InChIKey of 1-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-cyclopentylethanone?
The InChIKey is LZIKAIVCFXVWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-23(2,3)18-9-10-20-19(16-18)24-22(28-20)26-12-6-11-25(13-14-26)21(27)15-17-7-4-5-8-17/h9-10,16-17H,4-8,11-15H2,1-3H3.
What are the key properties of 1-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-cyclopentylethanone?
1-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-cyclopentylethanone has a molecular weight of 383.54 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-2-cyclopentylethanone is sourced from PubChem (CID 25266053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).