4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide

C17H24FN3O2 — CID 110811568

IUPAC4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H24FN3O2/c1-2-8-19-17(23)21-10-3-9-20(11-12-21)16(22)13-14-4-6-15(18)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,19,23)
InChIKeyDAKUKXUILYLXHT-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.02
Rot. Bonds4

About 4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide

4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide (PubChem CID 110811568) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
PubChem CID110811568
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H24FN3O2/c1-2-8-19-17(23)21-10-3-9-20(11-12-21)16(22)13-14-4-6-15(18)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,19,23)
InChIKeyDAKUKXUILYLXHT-UHFFFAOYSA-N
XLogP2.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
4-[3-(4-fluorophenyl)propanoyl]-N-propylpiperazine-1-carboxamide
CID 110421794
4-[2-(4-phenylphenyl)acetyl]-N-propylpiperazine-1-carboxamide
CID 110812994
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797192
N-cyclopentyl-4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811571
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
4-[(4-fluorophenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide
CID 110811161
N-propyl-4-[2-(2,4,5-trimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813895
N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813853
4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813837
methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
N-propyl-4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813965

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide (CID 110811568) is 4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is DAKUKXUILYLXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-2-8-19-17(23)21-10-3-9-20(11-12-21)16(22)13-14-4-6-15(18)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,19,23).
What are the key properties of 4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide?
4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).