[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C22H25FN4O3 — CID 87023526

IUPAC[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(N2CCCN(c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C22H25FN4O3/c23-17-4-6-18(7-5-17)24-12-3-13-25(15-14-24)19-8-9-21(27(29)30)20(16-19)22(28)26-10-1-2-11-26/h4-9,16H,1-3,10-15H2
InChIKeyKXYYDOQAMAPGHT-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.69
Rot. Bonds4

About [5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 87023526) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is [5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID87023526
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(N2CCCN(c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C22H25FN4O3/c23-17-4-6-18(7-5-17)24-12-3-13-25(15-14-24)19-8-9-21(27(29)30)20(16-19)22(28)26-10-1-2-11-26/h4-9,16H,1-3,10-15H2
InChIKeyKXYYDOQAMAPGHT-UHFFFAOYSA-N
XLogP3.69
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.69
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'}

Analyze [5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone 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

4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide
CID 133307626
(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1221491
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 51265690
[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 52694230
(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3849279
[5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 55882469
[5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133334775
1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048607
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
[2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 133276127
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646

Frequently Asked Questions

What is the IUPAC name of [5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 87023526) is [5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is O=C(c1cc(N2CCCN(c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of [5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is KXYYDOQAMAPGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c23-17-4-6-18(7-5-17)24-12-3-13-25(15-14-24)19-8-9-21(27(29)30)20(16-19)22(28)26-10-1-2-11-26/h4-9,16H,1-3,10-15H2.
What are the key properties of [5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 412.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 87023526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).