N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide

C14H18FN3O2 — CID 119414587

IUPACN-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(F)c(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C14H18FN3O2/c1-10(19)17-11-3-4-13(15)12(9-11)14(20)18-7-2-5-16-6-8-18/h3-4,9,16H,2,5-8H2,1H3,(H,17,19)
InChIKeyQFVSVNRBTGRMAE-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.22
Rot. Bonds2

About N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide

N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide (PubChem CID 119414587) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide
PubChem CID119414587
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC NameN-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(F)c(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C14H18FN3O2/c1-10(19)17-11-3-4-13(15)12(9-11)14(20)18-7-2-5-16-6-8-18/h3-4,9,16H,2,5-8H2,1H3,(H,17,19)
InChIKeyQFVSVNRBTGRMAE-UHFFFAOYSA-N
XLogP1.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]acetamide
CID 120655506
1-(5-acetamido-2-fluorobenzoyl)piperidine-4-carboxylic acid
CID 119349532
1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119418441
(2-fluoro-5-methylphenyl)-piperazin-1-ylmethanone
CID 62514775
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233
1-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]imidazolidin-2-one;hydrochloride
CID 119418180
N-[4-fluoro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]acetamide
CID 119395232
N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride
CID 119415161
N-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-fluorophenyl]acetamide;hydrochloride
CID 119409656
5-acetamido-2-fluoro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119445288
N-[4-fluoro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]acetamide;hydrochloride
CID 119395231
5-acetamido-2-fluoro-N-piperidin-3-ylbenzamide
CID 119424734

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide?
The IUPAC name of N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide (CID 119414587) is N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide.
What is the SMILES notation for N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide?
The canonical SMILES for N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide is CC(=O)Nc1ccc(F)c(C(=O)N2CCCNCC2)c1.
What is the InChIKey of N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide?
The InChIKey is QFVSVNRBTGRMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-10(19)17-11-3-4-13(15)12(9-11)14(20)18-7-2-5-16-6-8-18/h3-4,9,16H,2,5-8H2,1H3,(H,17,19).
What are the key properties of N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide?
N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide has a molecular weight of 279.31 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide is sourced from PubChem (CID 119414587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).