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

C22H31N3O3 — CID 25266054

IUPAC[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESCC(C)(C)c1ccc2oc(N3CCCN(C(=O)C4CCOCC4)CC3)nc2c1
InChIInChI=1S/C22H31N3O3/c1-22(2,3)17-5-6-19-18(15-17)23-21(28-19)25-10-4-9-24(11-12-25)20(26)16-7-13-27-14-8-16/h5-6,15-16H,4,7-14H2,1-3H3
InChIKeySPLUYITUUPHMAR-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.59
Rot. Bonds2

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

[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (PubChem CID 25266054) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
PubChem CID25266054
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESCC(C)(C)c1ccc2oc(N3CCCN(C(=O)C4CCOCC4)CC3)nc2c1
InChIInChI=1S/C22H31N3O3/c1-22(2,3)17-5-6-19-18(15-17)23-21(28-19)25-10-4-9-24(11-12-25)20(26)16-7-13-27-14-8-16/h5-6,15-16H,4,7-14H2,1-3H3
InChIKeySPLUYITUUPHMAR-UHFFFAOYSA-N
XLogP3.59
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (CID 25266054) is [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is CC(C)(C)c1ccc2oc(N3CCCN(C(=O)C4CCOCC4)CC3)nc2c1.
What is the InChIKey of [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The InChIKey is SPLUYITUUPHMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-22(2,3)17-5-6-19-18(15-17)23-21(28-19)25-10-4-9-24(11-12-25)20(26)16-7-13-27-14-8-16/h5-6,15-16H,4,7-14H2,1-3H3.
What are the key properties of [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone has a molecular weight of 385.51 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 25266054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).