6-amino-7-(3-chloro-2-fluorophenyl)-1-cyclopropylazepan-2-one

C15H18ClFN2O — CID 114488949

IUPAC6-amino-7-(3-chloro-2-fluorophenyl)-1-cyclopropylazepan-2-one
SMILESNC1CCCC(=O)N(C2CC2)C1c1cccc(Cl)c1F
InChIInChI=1S/C15H18ClFN2O/c16-11-4-1-3-10(14(11)17)15-12(18)5-2-6-13(20)19(15)9-7-8-9/h1,3-4,9,12,15H,2,5-8,18H2
InChIKeySJCDLRJLKAZMGJ-UHFFFAOYSA-N
MW296.77 g/mol
LogP3.02
Rot. Bonds2

About 6-amino-7-(3-chloro-2-fluorophenyl)-1-cyclopropylazepan-2-one

6-amino-7-(3-chloro-2-fluorophenyl)-1-cyclopropylazepan-2-one (PubChem CID 114488949) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is 6-amino-7-(3-chloro-2-fluorophenyl)-1-cyclopropylazepan-2-one.

Molecular Properties

Compound Name6-amino-7-(3-chloro-2-fluorophenyl)-1-cyclopropylazepan-2-one
PubChem CID114488949
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name6-amino-7-(3-chloro-2-fluorophenyl)-1-cyclopropylazepan-2-one
SMILESNC1CCCC(=O)N(C2CC2)C1c1cccc(Cl)c1F
InChIInChI=1S/C15H18ClFN2O/c16-11-4-1-3-10(14(11)17)15-12(18)5-2-6-13(20)19(15)9-7-8-9/h1,3-4,9,12,15H,2,5-8,18H2
InChIKeySJCDLRJLKAZMGJ-UHFFFAOYSA-N
XLogP3.02
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(3-chloro-2-fluorophenyl)-1-cyclopropylazepan-2-one?
The IUPAC name of 6-amino-7-(3-chloro-2-fluorophenyl)-1-cyclopropylazepan-2-one (CID 114488949) is 6-amino-7-(3-chloro-2-fluorophenyl)-1-cyclopropylazepan-2-one.
What is the SMILES notation for 6-amino-7-(3-chloro-2-fluorophenyl)-1-cyclopropylazepan-2-one?
The canonical SMILES for 6-amino-7-(3-chloro-2-fluorophenyl)-1-cyclopropylazepan-2-one is NC1CCCC(=O)N(C2CC2)C1c1cccc(Cl)c1F.
What is the InChIKey of 6-amino-7-(3-chloro-2-fluorophenyl)-1-cyclopropylazepan-2-one?
The InChIKey is SJCDLRJLKAZMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O/c16-11-4-1-3-10(14(11)17)15-12(18)5-2-6-13(20)19(15)9-7-8-9/h1,3-4,9,12,15H,2,5-8,18H2.
What are the key properties of 6-amino-7-(3-chloro-2-fluorophenyl)-1-cyclopropylazepan-2-one?
6-amino-7-(3-chloro-2-fluorophenyl)-1-cyclopropylazepan-2-one has a molecular weight of 296.77 g/mol, XLogP of 3.02, 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-2-fluorophenyl)-1-cyclopropylazepan-2-one is sourced from PubChem (CID 114488949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).