[2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium

C21H32N3O5+ — CID 166004575

IUPAC[2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1cc2c(cc1N1CCCN(C(=O)OC(C)(C)C)CC1)OC(C)(C)C2
InChIInChI=1S/C21H32N3O5/c1-20(2,3)29-19(25)23-9-7-8-22(10-11-23)16-13-18-15(14-21(4,5)28-18)12-17(16)24(26)27-6/h12-13H,7-11,14H2,1-6H3/q+1
InChIKeyTVRLNDWIZUGFJH-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.82
Rot. Bonds3

About [2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium

[2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium (PubChem CID 166004575) has the molecular formula C21H32N3O5+ and a molecular weight of 406.50 g/mol. Its IUPAC name is [2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium
PubChem CID166004575
Molecular FormulaC21H32N3O5+
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC Name[2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1cc2c(cc1N1CCCN(C(=O)OC(C)(C)C)CC1)OC(C)(C)C2
InChIInChI=1S/C21H32N3O5/c1-20(2,3)29-19(25)23-9-7-8-22(10-11-23)16-13-18-15(14-21(4,5)28-18)12-17(16)24(26)27-6/h12-13H,7-11,14H2,1-6H3/q+1
InChIKeyTVRLNDWIZUGFJH-UHFFFAOYSA-N
XLogP3.82
TPSA71.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate
CID 137368278
tert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 140929453
tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate
CID 170729636
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
2,2-dimethyl-6-pyrrolidin-1-yl-3H-1-benzofuran-5-amine
CID 129298388
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid
CID 169103730
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium?
The IUPAC name of [2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium (CID 166004575) is [2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium.
What is the SMILES notation for [2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium?
The canonical SMILES for [2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium is CO[N+](=O)c1cc2c(cc1N1CCCN(C(=O)OC(C)(C)C)CC1)OC(C)(C)C2.
What is the InChIKey of [2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium?
The InChIKey is TVRLNDWIZUGFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N3O5/c1-20(2,3)29-19(25)23-9-7-8-22(10-11-23)16-13-18-15(14-21(4,5)28-18)12-17(16)24(26)27-6/h12-13H,7-11,14H2,1-6H3/q+1.
What are the key properties of [2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium?
[2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium has a molecular weight of 406.50 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium is sourced from PubChem (CID 166004575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).