1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone

C21H27FN4O2 — CID 124855086

IUPAC1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCN(C)c1ccc(N[C@@H]2CCCN(C(=O)COc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C21H27FN4O2/c1-25(2)20-10-7-18(14-23-20)24-17-4-3-12-26(13-11-17)21(27)15-28-19-8-5-16(22)6-9-19/h5-10,14,17,24H,3-4,11-13,15H2,1-2H3/t17-/m1/s1
InChIKeyYNYAWIHBKCCUEY-QGZVFWFLSA-N
MW386.47 g/mol
LogP3.16
Rot. Bonds6

About 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone

1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 124855086) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID124855086
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCN(C)c1ccc(N[C@@H]2CCCN(C(=O)COc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C21H27FN4O2/c1-25(2)20-10-7-18(14-23-20)24-17-4-3-12-26(13-11-17)21(27)15-28-19-8-5-16(22)6-9-19/h5-10,14,17,24H,3-4,11-13,15H2,1-2H3/t17-/m1/s1
InChIKeyYNYAWIHBKCCUEY-QGZVFWFLSA-N
XLogP3.16
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 129343155
(4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129330609
[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone
CID 129343902
(4R)-N-cyclopropyl-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129341635
(5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 129343667
2-(4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559642
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
CID 129336174
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 129344512
[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 129339517
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
CID 42147628
[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone
CID 129333457
[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 129339460

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone (CID 124855086) is 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone is CN(C)c1ccc(N[C@@H]2CCCN(C(=O)COc3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is YNYAWIHBKCCUEY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-25(2)20-10-7-18(14-23-20)24-17-4-3-12-26(13-11-17)21(27)15-28-19-8-5-16(22)6-9-19/h5-10,14,17,24H,3-4,11-13,15H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 386.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 124855086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).