[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone

C17H21N3O5 — CID 95317819

IUPAC[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCCN(C(=O)[C@H]2CCCO2)CC1
InChIInChI=1S/C17H21N3O5/c21-16(13-4-1-5-14(12-13)20(23)24)18-7-3-8-19(10-9-18)17(22)15-6-2-11-25-15/h1,4-5,12,15H,2-3,6-11H2/t15-/m1/s1
InChIKeyOAWZMEYUFXYSFU-OAHLLOKOSA-N
MW347.37 g/mol
LogP1.45
Rot. Bonds3

About [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone

[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone (PubChem CID 95317819) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
PubChem CID95317819
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCCN(C(=O)[C@H]2CCCO2)CC1
InChIInChI=1S/C17H21N3O5/c21-16(13-4-1-5-14(12-13)20(23)24)18-7-3-8-19(10-9-18)17(22)15-6-2-11-25-15/h1,4-5,12,15H,2-3,6-11H2/t15-/m1/s1
InChIKeyOAWZMEYUFXYSFU-OAHLLOKOSA-N
XLogP1.45
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 108547614
[(2S)-oxolan-2-yl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 7346665
5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile
CID 7761304
[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2861887
[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 8933055
N-[3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]acetamide
CID 55347361
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40704929
oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110807152
[4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 97211923
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51162607

Frequently Asked Questions

What is the IUPAC name of [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone (CID 95317819) is [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCCN(C(=O)[C@H]2CCCO2)CC1.
What is the InChIKey of [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone?
The InChIKey is OAWZMEYUFXYSFU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O5/c21-16(13-4-1-5-14(12-13)20(23)24)18-7-3-8-19(10-9-18)17(22)15-6-2-11-25-15/h1,4-5,12,15H,2-3,6-11H2/t15-/m1/s1.
What are the key properties of [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone?
[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone has a molecular weight of 347.37 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 95317819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).