(2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane

C16H20N4O3 — CID 124880747

IUPAC(2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane
SMILESO=[N+]([O-])c1cn(C[C@H]2CN(Cc3ccccc3)CCCO2)cn1
InChIInChI=1S/C16H20N4O3/c21-20(22)16-12-19(13-17-16)11-15-10-18(7-4-8-23-15)9-14-5-2-1-3-6-14/h1-3,5-6,12-13,15H,4,7-11H2/t15-/m1/s1
InChIKeyPYYUDLXDACLQIF-OAHLLOKOSA-N
MW316.36 g/mol
LogP2.08
Rot. Bonds5

About (2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane

(2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane (PubChem CID 124880747) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name(2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane
PubChem CID124880747
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane
SMILESO=[N+]([O-])c1cn(C[C@H]2CN(Cc3ccccc3)CCCO2)cn1
InChIInChI=1S/C16H20N4O3/c21-20(22)16-12-19(13-17-16)11-15-10-18(7-4-8-23-15)9-14-5-2-1-3-6-14/h1-3,5-6,12-13,15H,4,7-11H2/t15-/m1/s1
InChIKeyPYYUDLXDACLQIF-OAHLLOKOSA-N
XLogP2.08
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.08
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

2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid
CID 106491179
4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane
CID 135111107
1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid
CID 170513126
N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]methanesulfonamide
CID 124623968
1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid
CID 166402578
3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99944117
3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione
CID 166211904
5-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]furo[3,2-c]pyridin-4-one
CID 100761442
(2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane
CID 99946385
(4-benzylmorpholin-2-yl)methanol;4-benzyl-1,4-oxazepane
CID 66663131
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-cyclopropylacetamide
CID 129479095
3-[[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]methyl]benzamide
CID 95274181

Frequently Asked Questions

What is the IUPAC name of (2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane?
The IUPAC name of (2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane (CID 124880747) is (2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for (2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane?
The canonical SMILES for (2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane is O=[N+]([O-])c1cn(C[C@H]2CN(Cc3ccccc3)CCCO2)cn1.
What is the InChIKey of (2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane?
The InChIKey is PYYUDLXDACLQIF-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20N4O3/c21-20(22)16-12-19(13-17-16)11-15-10-18(7-4-8-23-15)9-14-5-2-1-3-6-14/h1-3,5-6,12-13,15H,4,7-11H2/t15-/m1/s1.
What are the key properties of (2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane?
(2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane has a molecular weight of 316.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 124880747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).