1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one

C18H27FN2O2 — CID 71974001

IUPAC1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one
SMILESCCN1CCCN(C(=O)CCCc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C18H27FN2O2/c1-3-20-10-5-11-21(13-12-20)18(22)7-4-6-15-8-9-17(23-2)16(19)14-15/h8-9,14H,3-7,10-13H2,1-2H3
InChIKeyJKYIKRLHCYTXLU-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.71
Rot. Bonds6

About 1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one

1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one (PubChem CID 71974001) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one
PubChem CID71974001
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one
SMILESCCN1CCCN(C(=O)CCCc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C18H27FN2O2/c1-3-20-10-5-11-21(13-12-20)18(22)7-4-6-15-8-9-17(23-2)16(19)14-15/h8-9,14H,3-7,10-13H2,1-2H3
InChIKeyJKYIKRLHCYTXLU-UHFFFAOYSA-N
XLogP2.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010080
1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one
CID 97016217
N-butan-2-yl-2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperazin-1-yl]acetamide
CID 134043909
3-(3-fluoro-4-methoxyphenyl)-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one
CID 55496468
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 86923254
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119373451
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119373450
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 51275806
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 75405723
1-(3-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119377862
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806647

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one?
The IUPAC name of 1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one (CID 71974001) is 1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one?
The canonical SMILES for 1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one is CCN1CCCN(C(=O)CCCc2ccc(OC)c(F)c2)CC1.
What is the InChIKey of 1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one?
The InChIKey is JKYIKRLHCYTXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-3-20-10-5-11-21(13-12-20)18(22)7-4-6-15-8-9-17(23-2)16(19)14-15/h8-9,14H,3-7,10-13H2,1-2H3.
What are the key properties of 1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one?
1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one has a molecular weight of 322.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 71974001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).