3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one

C15H22FN3O — CID 43319071

IUPAC3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one
SMILESNCCCN(c1cccc(F)c1)C1CCCCNC1=O
InChIInChI=1S/C15H22FN3O/c16-12-5-3-6-13(11-12)19(10-4-8-17)14-7-1-2-9-18-15(14)20/h3,5-6,11,14H,1-2,4,7-10,17H2,(H,18,20)
InChIKeyPAYHJNHHZLVCCP-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.65
Rot. Bonds5

About 3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one

3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one (PubChem CID 43319071) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one.

Molecular Properties

Compound Name3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one
PubChem CID43319071
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one
SMILESNCCCN(c1cccc(F)c1)C1CCCCNC1=O
InChIInChI=1S/C15H22FN3O/c16-12-5-3-6-13(11-12)19(10-4-8-17)14-7-1-2-9-18-15(14)20/h3,5-6,11,14H,1-2,4,7-10,17H2,(H,18,20)
InChIKeyPAYHJNHHZLVCCP-UHFFFAOYSA-N
XLogP1.65
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-cycloheptyl-N'-(3-fluorophenyl)propane-1,3-diamine
CID 82927448
3-[3-aminopropyl(propyl)amino]azepan-2-one
CID 43137367
(3R)-3-[(3-fluorophenyl)methyl]piperidin-2-one
CID 124592992
N-(3-aminopropyl)-N-(3-fluorophenyl)-2-methylpropanamide
CID 28767293
3-(2-amino-N-propylanilino)azepan-2-one
CID 63230674
3-[2-aminoethyl(cyclobutyl)amino]azepan-2-one
CID 102875137
3-[2-(3-fluorophenyl)ethylamino]azepan-2-one
CID 43420602
3-[2-aminoethyl(ethyl)amino]azepan-2-one
CID 61350282
N-(3-aminopropyl)-1,1-difluoro-N-(3-fluorophenyl)methanesulfonamide
CID 43136203
N'-cyclohexyl-N'-(3-methoxyphenyl)propane-1,3-diamine
CID 43319153
N-(3-aminopropyl)-N-cycloheptyl-3-fluorobenzamide
CID 43319433
N'-cyclopropyl-N'-[(3-fluorophenyl)methyl]propane-1,3-diamine
CID 43137498

Frequently Asked Questions

What is the IUPAC name of 3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one?
The IUPAC name of 3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one (CID 43319071) is 3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one.
What is the SMILES notation for 3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one?
The canonical SMILES for 3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one is NCCCN(c1cccc(F)c1)C1CCCCNC1=O.
What is the InChIKey of 3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one?
The InChIKey is PAYHJNHHZLVCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c16-12-5-3-6-13(11-12)19(10-4-8-17)14-7-1-2-9-18-15(14)20/h3,5-6,11,14H,1-2,4,7-10,17H2,(H,18,20).
What are the key properties of 3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one?
3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one has a molecular weight of 279.36 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one is sourced from PubChem (CID 43319071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).