[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone

C18H26FN3O — CID 119838880

IUPAC[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone
SMILESO=C(C1CCCCN1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H26FN3O/c19-16-7-5-15(6-8-16)14-21-10-3-11-22(13-12-21)18(23)17-4-1-2-9-20-17/h5-8,17,20H,1-4,9-14H2
InChIKeyFYJOWEZPCSOHQR-UHFFFAOYSA-N
MW319.42 g/mol
LogP2.00
Rot. Bonds3

About [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone (PubChem CID 119838880) has the molecular formula C18H26FN3O and a molecular weight of 319.42 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone
PubChem CID119838880
Molecular FormulaC18H26FN3O
Molecular Weight319.42 g/mol
Exact Mass319.21
IUPAC Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone
SMILESO=C(C1CCCCN1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H26FN3O/c19-16-7-5-15(6-8-16)14-21-10-3-11-22(13-12-21)18(23)17-4-1-2-9-20-17/h5-8,17,20H,1-4,9-14H2
InChIKeyFYJOWEZPCSOHQR-UHFFFAOYSA-N
XLogP2.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 119838937
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119838980
(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 119399417
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 119838929
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone
CID 70769121
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 134046835
[4-(4-fluorophenyl)piperazin-1-yl]-piperidin-2-ylmethanone;dihydrochloride
CID 119827491
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 103813296
[(2R)-pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 104900969
piperidin-2-yl-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60937029
[(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119901139
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone (CID 119838880) is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone is O=C(C1CCCCN1)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone?
The InChIKey is FYJOWEZPCSOHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O/c19-16-7-5-15(6-8-16)14-21-10-3-11-22(13-12-21)18(23)17-4-1-2-9-20-17/h5-8,17,20H,1-4,9-14H2.
What are the key properties of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone?
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone has a molecular weight of 319.42 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone is sourced from PubChem (CID 119838880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).