2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C17H23N5O5 — CID 35416858

IUPAC2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1)N1CCCC1
InChIInChI=1S/C17H23N5O5/c23-17(20-7-1-2-8-20)13-18-6-3-9-19(11-10-18)15-5-4-14(21(24)25)12-16(15)22(26)27/h4-5,12H,1-3,6-11,13H2
InChIKeyXFLRLZQSJUBISV-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.64
Rot. Bonds5

About 2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 35416858) has the molecular formula C17H23N5O5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID35416858
Molecular FormulaC17H23N5O5
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Name2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1)N1CCCC1
InChIInChI=1S/C17H23N5O5/c23-17(20-7-1-2-8-20)13-18-6-3-9-19(11-10-18)15-5-4-14(21(24)25)12-16(15)22(26)27/h4-5,12H,1-3,6-11,13H2
InChIKeyXFLRLZQSJUBISV-UHFFFAOYSA-N
XLogP1.64
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 134060097
1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55987366
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 35919851
4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile
CID 133478631
2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428060
2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824502
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 87019545
2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46817248
1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane
CID 55828375
(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
CID 133486152

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 35416858) is 2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1)N1CCCC1.
What is the InChIKey of 2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is XFLRLZQSJUBISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O5/c23-17(20-7-1-2-8-20)13-18-6-3-9-19(11-10-18)15-5-4-14(21(24)25)12-16(15)22(26)27/h4-5,12H,1-3,6-11,13H2.
What are the key properties of 2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 377.40 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 35416858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).