[(3S)-3-(dimethylamino)azepan-1-yl]-[3-(3-fluorophenyl)phenyl]methanone

C21H25FN2O — CID 70772265

IUPAC[(3S)-3-(dimethylamino)azepan-1-yl]-[3-(3-fluorophenyl)phenyl]methanone
SMILESCN(C)[C@H]1CCCCN(C(=O)c2cccc(-c3cccc(F)c3)c2)C1
InChIInChI=1S/C21H25FN2O/c1-23(2)20-11-3-4-12-24(15-20)21(25)18-9-5-7-16(13-18)17-8-6-10-19(22)14-17/h5-10,13-14,20H,3-4,11-12,15H2,1-2H3/t20-/m0/s1
InChIKeyWQKZMFHSQCFWPA-FQEVSTJZSA-N
MW340.44 g/mol
LogP4.05
Rot. Bonds3

About [(3S)-3-(dimethylamino)azepan-1-yl]-[3-(3-fluorophenyl)phenyl]methanone

[(3S)-3-(dimethylamino)azepan-1-yl]-[3-(3-fluorophenyl)phenyl]methanone (PubChem CID 70772265) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)azepan-1-yl]-[3-(3-fluorophenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)azepan-1-yl]-[3-(3-fluorophenyl)phenyl]methanone
PubChem CID70772265
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name[(3S)-3-(dimethylamino)azepan-1-yl]-[3-(3-fluorophenyl)phenyl]methanone
SMILESCN(C)[C@H]1CCCCN(C(=O)c2cccc(-c3cccc(F)c3)c2)C1
InChIInChI=1S/C21H25FN2O/c1-23(2)20-11-3-4-12-24(15-20)21(25)18-9-5-7-16(13-18)17-8-6-10-19(22)14-17/h5-10,13-14,20H,3-4,11-12,15H2,1-2H3/t20-/m0/s1
InChIKeyWQKZMFHSQCFWPA-FQEVSTJZSA-N
XLogP4.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)azepan-1-yl]-[3-(3-fluorophenyl)phenyl]methanone?
The IUPAC name of [(3S)-3-(dimethylamino)azepan-1-yl]-[3-(3-fluorophenyl)phenyl]methanone (CID 70772265) is [(3S)-3-(dimethylamino)azepan-1-yl]-[3-(3-fluorophenyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)azepan-1-yl]-[3-(3-fluorophenyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)azepan-1-yl]-[3-(3-fluorophenyl)phenyl]methanone is CN(C)[C@H]1CCCCN(C(=O)c2cccc(-c3cccc(F)c3)c2)C1.
What is the InChIKey of [(3S)-3-(dimethylamino)azepan-1-yl]-[3-(3-fluorophenyl)phenyl]methanone?
The InChIKey is WQKZMFHSQCFWPA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25FN2O/c1-23(2)20-11-3-4-12-24(15-20)21(25)18-9-5-7-16(13-18)17-8-6-10-19(22)14-17/h5-10,13-14,20H,3-4,11-12,15H2,1-2H3/t20-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)azepan-1-yl]-[3-(3-fluorophenyl)phenyl]methanone?
[(3S)-3-(dimethylamino)azepan-1-yl]-[3-(3-fluorophenyl)phenyl]methanone has a molecular weight of 340.44 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)azepan-1-yl]-[3-(3-fluorophenyl)phenyl]methanone is sourced from PubChem (CID 70772265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).