3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide

C21H25FN4O4 — CID 87019628

IUPAC3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN2CCCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25FN4O4/c1-30-18-7-8-19(20(15-18)26(28)29)23-21(27)9-12-24-10-2-11-25(14-13-24)17-5-3-16(22)4-6-17/h3-8,15H,2,9-14H2,1H3,(H,23,27)
InChIKeySEPPOTDNJYOFGC-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.28
Rot. Bonds7

About 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide

3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide (PubChem CID 87019628) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
PubChem CID87019628
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN2CCCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25FN4O4/c1-30-18-7-8-19(20(15-18)26(28)29)23-21(27)9-12-24-10-2-11-25(14-13-24)17-5-3-16(22)4-6-17/h3-8,15H,2,9-14H2,1H3,(H,23,27)
InChIKeySEPPOTDNJYOFGC-UHFFFAOYSA-N
XLogP3.28
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
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-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 87019587
3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide
CID 87015722
2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 51170949
N-(2,5-dimethoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 109033777
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 109027353
N-(2,4-dimethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 109027327
2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 7544866
N-(4-methoxy-2-nitrophenyl)-4-morpholin-4-yl-4-oxobutanamide
CID 6456709
N-(2,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 109033747
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46694041
N-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
CID 87019613

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The IUPAC name of 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide (CID 87019628) is 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide is COc1ccc(NC(=O)CCN2CCCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The InChIKey is SEPPOTDNJYOFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-30-18-7-8-19(20(15-18)26(28)29)23-21(27)9-12-24-10-2-11-25(14-13-24)17-5-3-16(22)4-6-17/h3-8,15H,2,9-14H2,1H3,(H,23,27).
What are the key properties of 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
3-[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, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide is sourced from PubChem (CID 87019628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).