1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone

C17H24FN3O2 — CID 70766726

IUPAC1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone
SMILESO=C(CC1COCCN1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H24FN3O2/c18-14-2-4-16(5-3-14)20-7-1-8-21(10-9-20)17(22)12-15-13-23-11-6-19-15/h2-5,15,19H,1,6-13H2
InChIKeyNGGTYFOPJYBCMA-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.24
Rot. Bonds3

About 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone

1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone (PubChem CID 70766726) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone
PubChem CID70766726
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone
SMILESO=C(CC1COCCN1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H24FN3O2/c18-14-2-4-16(5-3-14)20-7-1-8-21(10-9-20)17(22)12-15-13-23-11-6-19-15/h2-5,15,19H,1,6-13H2
InChIKeyNGGTYFOPJYBCMA-UHFFFAOYSA-N
XLogP1.24
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone
CID 110853314
[(3S)-morpholin-3-yl]methyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 42634359
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-[(3S)-morpholin-3-yl]ethanone
CID 96581347
1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone
CID 56902145
1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R)-morpholin-3-yl]ethanone
CID 95720133
N-[(4-fluorophenyl)methyl]-3-[1-[2-[(3S)-morpholin-3-yl]acetyl]piperidin-4-yl]propanamide
CID 97278133
1-(3-hydroxyazetidin-1-yl)-2-morpholin-3-ylethanone
CID 107217537
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688043
2-morpholin-3-yl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;hydrochloride
CID 154893602
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolidin-2-yl)ethanone
CID 110853309
tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 86852948
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone (CID 70766726) is 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone is O=C(CC1COCCN1)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone?
The InChIKey is NGGTYFOPJYBCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2/c18-14-2-4-16(5-3-14)20-7-1-8-21(10-9-20)17(22)12-15-13-23-11-6-19-15/h2-5,15,19H,1,6-13H2.
What are the key properties of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone?
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone has a molecular weight of 321.40 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-morpholin-3-ylethanone is sourced from PubChem (CID 70766726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).