[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone

C20H26N4O4 — CID 95751871

IUPAC[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
SMILESCC(C)(C)c1cnc(CN2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)o1
InChIInChI=1S/C20H26N4O4/c1-20(2,3)17-13-21-18(28-17)14-22-9-4-10-23(12-11-22)19(25)15-5-7-16(8-6-15)24(26)27/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyQGRXYTNBBDXEDW-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.23
Rot. Bonds4

About [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone

[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone (PubChem CID 95751871) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
PubChem CID95751871
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
SMILESCC(C)(C)c1cnc(CN2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)o1
InChIInChI=1S/C20H26N4O4/c1-20(2,3)17-13-21-18(28-17)14-22-9-4-10-23(12-11-22)19(25)15-5-7-16(8-6-15)24(26)27/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyQGRXYTNBBDXEDW-UHFFFAOYSA-N
XLogP3.23
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 95751950
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 95751774
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 95751894
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylbutan-1-one
CID 95751939
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 95751760
N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide
CID 9078752
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone;hydrochloride
CID 175666902
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 95751783
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone
CID 95751681
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 95751934
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 95751637
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95751863

Frequently Asked Questions

What is the IUPAC name of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone (CID 95751871) is [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone is CC(C)(C)c1cnc(CN2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)o1.
What is the InChIKey of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is QGRXYTNBBDXEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-20(2,3)17-13-21-18(28-17)14-22-9-4-10-23(12-11-22)19(25)15-5-7-16(8-6-15)24(26)27/h5-8,13H,4,9-12,14H2,1-3H3.
What are the key properties of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone?
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 386.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 95751871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).