1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one

C20H26N6O4 — CID 75456716

IUPAC1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one
SMILESCCC(C(=O)N1CCCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1)N1CCCC1=O
InChIInChI=1S/C20H26N6O4/c1-2-17(25-10-3-5-18(25)27)19(28)23-8-4-9-24(12-11-23)20-21-15-7-6-14(26(29)30)13-16(15)22-20/h6-7,13,17H,2-5,8-12H2,1H3,(H,21,22)
InChIKeyGUKVATCXVOCZHK-UHFFFAOYSA-N
MW414.47 g/mol
LogP1.91
Rot. Bonds5

About 1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one

1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one (PubChem CID 75456716) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one
PubChem CID75456716
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one
SMILESCCC(C(=O)N1CCCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1)N1CCCC1=O
InChIInChI=1S/C20H26N6O4/c1-2-17(25-10-3-5-18(25)27)19(28)23-8-4-9-24(12-11-23)20-21-15-7-6-14(26(29)30)13-16(15)22-20/h6-7,13,17H,2-5,8-12H2,1H3,(H,21,22)
InChIKeyGUKVATCXVOCZHK-UHFFFAOYSA-N
XLogP1.91
TPSA115.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
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-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 75456718
N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide
CID 75524530
3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile
CID 75511389
1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine
CID 103976849
3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol
CID 114680961
3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine
CID 81452206
(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine
CID 71643786
1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one
CID 99820787
tert-butyl N-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632087
1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one
CID 95784904
tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631132
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 51132499

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one (CID 75456716) is 1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one is CCC(C(=O)N1CCCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1)N1CCCC1=O.
What is the InChIKey of 1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one?
The InChIKey is GUKVATCXVOCZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-2-17(25-10-3-5-18(25)27)19(28)23-8-4-9-24(12-11-23)20-21-15-7-6-14(26(29)30)13-16(15)22-20/h6-7,13,17H,2-5,8-12H2,1H3,(H,21,22).
What are the key properties of 1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one?
1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one has a molecular weight of 414.47 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 75456716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).