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

C21H30N4O3 — CID 25268512

IUPAC[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
SMILESCC(C)(C)c1ccc2oc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1
InChIInChI=1S/C21H30N4O3/c1-21(2,3)16-5-6-18-17(15-16)22-19(28-18)23-7-4-8-24(10-9-23)20(26)25-11-13-27-14-12-25/h5-6,15H,4,7-14H2,1-3H3
InChIKeyHNTCFIAPESSKNV-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.09
Rot. Bonds1

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

[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone (PubChem CID 25268512) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
PubChem CID25268512
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
SMILESCC(C)(C)c1ccc2oc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1
InChIInChI=1S/C21H30N4O3/c1-21(2,3)16-5-6-18-17(15-16)22-19(28-18)23-7-4-8-24(10-9-23)20(26)25-11-13-27-14-12-25/h5-6,15H,4,7-14H2,1-3H3
InChIKeyHNTCFIAPESSKNV-UHFFFAOYSA-N
XLogP3.09
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.09
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]-morpholin-4-ylmethanone?
The IUPAC name of [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone (CID 25268512) is [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone is CC(C)(C)c1ccc2oc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1.
What is the InChIKey of [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone?
The InChIKey is HNTCFIAPESSKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-21(2,3)16-5-6-18-17(15-16)22-19(28-18)23-7-4-8-24(10-9-23)20(26)25-11-13-27-14-12-25/h5-6,15H,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]-morpholin-4-ylmethanone?
[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone has a molecular weight of 386.50 g/mol, XLogP of 3.09, 1 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 25268512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).