6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one

C15H20ClFN2O — CID 114454804

IUPAC6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one
SMILESCC(C)N1C(=O)CCCC(N)C1c1cc(F)cc(Cl)c1
InChIInChI=1S/C15H20ClFN2O/c1-9(2)19-14(20)5-3-4-13(18)15(19)10-6-11(16)8-12(17)7-10/h6-9,13,15H,3-5,18H2,1-2H3
InChIKeyZXEMDXZJCHRZNZ-UHFFFAOYSA-N
MW298.79 g/mol
LogP3.27
Rot. Bonds2

About 6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one

6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one (PubChem CID 114454804) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one
PubChem CID114454804
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one
SMILESCC(C)N1C(=O)CCCC(N)C1c1cc(F)cc(Cl)c1
InChIInChI=1S/C15H20ClFN2O/c1-9(2)19-14(20)5-3-4-13(18)15(19)10-6-11(16)8-12(17)7-10/h6-9,13,15H,3-5,18H2,1-2H3
InChIKeyZXEMDXZJCHRZNZ-UHFFFAOYSA-N
XLogP3.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-6-(3,5-difluorophenyl)-1-propan-2-ylpiperidin-2-one
CID 106534346
5-amino-6-(3-chloro-5-fluorophenyl)-1-cyclopropylpiperidin-2-one
CID 114454794
2-(3-chloro-5-fluorophenyl)-1-(2-methylpropyl)pyrrolidin-3-amine
CID 114454821
5-(3-amino-6-oxo-1-propan-2-ylpiperidin-2-yl)-2-fluorobenzonitrile
CID 107936927
6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one
CID 115529149
6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one
CID 66116437
5-amino-6-(6-methyl-3-pyridinyl)-1-propan-2-ylpiperidin-2-one
CID 104823745
(4R,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-2-one
CID 95359014
2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid
CID 81160397
6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one
CID 106818668
1-(3-chloro-5-fluorophenyl)-N-methylpiperidin-4-amine
CID 107366614
6-amino-7-(2-chloro-6-methoxyphenyl)-1-methylazepan-2-one
CID 104818738

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one?
The IUPAC name of 6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one (CID 114454804) is 6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one.
What is the SMILES notation for 6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one?
The canonical SMILES for 6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one is CC(C)N1C(=O)CCCC(N)C1c1cc(F)cc(Cl)c1.
What is the InChIKey of 6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one?
The InChIKey is ZXEMDXZJCHRZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c1-9(2)19-14(20)5-3-4-13(18)15(19)10-6-11(16)8-12(17)7-10/h6-9,13,15H,3-5,18H2,1-2H3.
What are the key properties of 6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one?
6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one has a molecular weight of 298.79 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one is sourced from PubChem (CID 114454804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).