1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone

C15H21FN2O2 — CID 78940715

IUPAC1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc(F)cc2[C@H](C)O)CC1
InChIInChI=1S/C15H21FN2O2/c1-11(19)14-10-13(16)4-5-15(14)18-7-3-6-17(8-9-18)12(2)20/h4-5,10-11,19H,3,6-9H2,1-2H3/t11-/m0/s1
InChIKeyDQSWTFJQOPBUHJ-NSHDSACASA-N
MW280.34 g/mol
LogP1.94
Rot. Bonds2

About 1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 78940715) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone
PubChem CID78940715
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc(F)cc2[C@H](C)O)CC1
InChIInChI=1S/C15H21FN2O2/c1-11(19)14-10-13(16)4-5-15(14)18-7-3-6-17(8-9-18)12(2)20/h4-5,10-11,19H,3,6-9H2,1-2H3/t11-/m0/s1
InChIKeyDQSWTFJQOPBUHJ-NSHDSACASA-N
XLogP1.94
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

(1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
CID 78939384
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 43312919
1-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol
CID 81097570
(1S)-1-[5-fluoro-2-(3-methylpiperidin-1-yl)phenyl]ethanol
CID 78939196
2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-hydroxyacetic acid
CID 117350296
(1R)-1-[2-[4-(dimethylamino)piperidin-1-yl]-5-fluorophenyl]ethanol
CID 55184659
2-[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]piperidin-4-yl]acetamide
CID 63372745
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
(1R)-1-[5-fluoro-2-(4-methoxypiperidin-1-yl)phenyl]ethanol
CID 55183365
(1S)-1-[5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol
CID 78938471
1-[5-fluoro-2-[3-(2-hydroxyethyl)piperidin-1-yl]phenyl]ethanol
CID 107227955

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone (CID 78940715) is 1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2ccc(F)cc2[C@H](C)O)CC1.
What is the InChIKey of 1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is DQSWTFJQOPBUHJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-11(19)14-10-13(16)4-5-15(14)18-7-3-6-17(8-9-18)12(2)20/h4-5,10-11,19H,3,6-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 280.34 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 78940715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).