3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid

C16H20FN3O4 — CID 122017797

IUPAC3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FN3O4/c17-13-4-2-12(3-5-13)15(23)19-8-1-9-20(11-10-19)16(24)18-7-6-14(21)22/h2-5H,1,6-11H2,(H,18,24)(H,21,22)
InChIKeyULCUUYFCQKOSBU-UHFFFAOYSA-N
MW337.35 g/mol
LogP1.16
Rot. Bonds4

About 3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid

3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid (PubChem CID 122017797) has the molecular formula C16H20FN3O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is 3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid
PubChem CID122017797
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FN3O4/c17-13-4-2-12(3-5-13)15(23)19-8-1-9-20(11-10-19)16(24)18-7-6-14(21)22/h2-5H,1,6-11H2,(H,18,24)(H,21,22)
InChIKeyULCUUYFCQKOSBU-UHFFFAOYSA-N
XLogP1.16
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(4-hydroxybenzoyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122019335
3-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017791
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021576
4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021551
N-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 167956637
3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61193497
3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122018064
N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824347
N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112825359
N-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 167808066

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid (CID 122017797) is 3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid?
The InChIKey is ULCUUYFCQKOSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O4/c17-13-4-2-12(3-5-13)15(23)19-8-1-9-20(11-10-19)16(24)18-7-6-14(21)22/h2-5H,1,6-11H2,(H,18,24)(H,21,22).
What are the key properties of 3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid?
3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid has a molecular weight of 337.35 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122017797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).