4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid

C16H22FN3O3 — CID 122022378

IUPAC4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCN(c2ccccc2F)CC1
InChIInChI=1S/C16H22FN3O3/c17-13-5-1-2-6-14(13)19-9-4-10-20(12-11-19)16(23)18-8-3-7-15(21)22/h1-2,5-6H,3-4,7-12H2,(H,18,23)(H,21,22)
InChIKeyOFEOZPNKYFFWAE-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.91
Rot. Bonds5

About 4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid

4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid (PubChem CID 122022378) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
PubChem CID122022378
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCN(c2ccccc2F)CC1
InChIInChI=1S/C16H22FN3O3/c17-13-5-1-2-6-14(13)19-9-4-10-20(12-11-19)16(23)18-8-3-7-15(21)22/h1-2,5-6H,3-4,7-12H2,(H,18,23)(H,21,22)
InChIKeyOFEOZPNKYFFWAE-UHFFFAOYSA-N
XLogP1.91
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluorophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 27534631
4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021566
4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 66794476
4-(2-fluorophenyl)-N-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propyl]piperazine-1-carboxamide
CID 126449328
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 108521142
3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122019322
4-[4-(2-fluorophenyl)piperazin-1-yl]butanoic acid
CID 20994315
N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108882573
4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid
CID 122022218
N-[2-(2,4-dichlorophenyl)ethyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108990215
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-hydroxyethyl)-2-oxoacetamide
CID 108528013

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid (CID 122022378) is 4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CCCN(c2ccccc2F)CC1.
What is the InChIKey of 4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid?
The InChIKey is OFEOZPNKYFFWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c17-13-5-1-2-6-14(13)19-9-4-10-20(12-11-19)16(23)18-8-3-7-15(21)22/h1-2,5-6H,3-4,7-12H2,(H,18,23)(H,21,22).
What are the key properties of 4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid?
4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid has a molecular weight of 323.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122022378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).