1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone

C19H23FN4O — CID 154755179

IUPAC1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc(F)cc2NCc2ccncc2)CC1
InChIInChI=1S/C19H23FN4O/c1-15(25)23-9-2-10-24(12-11-23)19-4-3-17(20)13-18(19)22-14-16-5-7-21-8-6-16/h3-8,13,22H,2,9-12,14H2,1H3
InChIKeyLCQWGJPQJHCULS-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.89
Rot. Bonds4

About 1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 154755179) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone
PubChem CID154755179
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc(F)cc2NCc2ccncc2)CC1
InChIInChI=1S/C19H23FN4O/c1-15(25)23-9-2-10-24(12-11-23)19-4-3-17(20)13-18(19)22-14-16-5-7-21-8-6-16/h3-8,13,22H,2,9-12,14H2,1H3
InChIKeyLCQWGJPQJHCULS-UHFFFAOYSA-N
XLogP2.89
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone
CID 78940715
1-[4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914973
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-pyridin-4-ylbutan-1-one
CID 70313673
2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 43312919
1-[4-[4-(aminomethyl)-2-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 55004144
N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide
CID 156551082
4-acetyl-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 110706314
5-fluoro-2-methoxy-N-(pyridin-4-ylmethyl)aniline
CID 82539421
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
4-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108721
2-piperidin-1-yl-4-(pyridin-4-ylmethylamino)benzamide
CID 122131807

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone (CID 154755179) is 1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2ccc(F)cc2NCc2ccncc2)CC1.
What is the InChIKey of 1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is LCQWGJPQJHCULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-15(25)23-9-2-10-24(12-11-23)19-4-3-17(20)13-18(19)22-14-16-5-7-21-8-6-16/h3-8,13,22H,2,9-12,14H2,1H3.
What are the key properties of 1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 342.42 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-fluoro-2-(pyridin-4-ylmethylamino)phenyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 154755179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).