2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide

C21H25FN4O4 — CID 87019587

IUPAC2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2CCCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25FN4O4/c1-15(21(27)23-19-9-8-18(30-2)14-20(19)26(28)29)24-10-3-11-25(13-12-24)17-6-4-16(22)5-7-17/h4-9,14-15H,3,10-13H2,1-2H3,(H,23,27)
InChIKeyAWHXOBKSCWYDJD-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.28
Rot. Bonds6

About 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide

2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide (PubChem CID 87019587) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
PubChem CID87019587
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2CCCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25FN4O4/c1-15(21(27)23-19-9-8-18(30-2)14-20(19)26(28)29)24-10-3-11-25(13-12-24)17-6-4-16(22)5-7-17/h4-9,14-15H,3,10-13H2,1-2H3,(H,23,27)
InChIKeyAWHXOBKSCWYDJD-UHFFFAOYSA-N
XLogP3.28
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.28
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-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 46630887
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 51167971
(2S)-N-(4-methoxy-2-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 9275818
3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 87019628
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2368536
N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
CID 87019504
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 18078500
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
CID 87019505
N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 46631289
(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 40741134
N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 51167962
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 120771478

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide (CID 87019587) is 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide is COc1ccc(NC(=O)C(C)N2CCCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The InChIKey is AWHXOBKSCWYDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-15(21(27)23-19-9-8-18(30-2)14-20(19)26(28)29)24-10-3-11-25(13-12-24)17-6-4-16(22)5-7-17/h4-9,14-15H,3,10-13H2,1-2H3,(H,23,27).
What are the key properties of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide has a molecular weight of 416.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide is sourced from PubChem (CID 87019587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).