6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperazin-2-one

C16H21FN4O2 — CID 70784302

IUPAC6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperazin-2-one
SMILESO=C1CNCC(C(=O)N2CCCN(c3ccc(F)cc3)CC2)N1
InChIInChI=1S/C16H21FN4O2/c17-12-2-4-13(5-3-12)20-6-1-7-21(9-8-20)16(23)14-10-18-11-15(22)19-14/h2-5,14,18H,1,6-11H2,(H,19,22)
InChIKeySAFJRGURZSQLGT-UHFFFAOYSA-N
MW320.37 g/mol
LogP-0.05
Rot. Bonds2

About 6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperazin-2-one

6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperazin-2-one (PubChem CID 70784302) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperazin-2-one
PubChem CID70784302
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperazin-2-one
SMILESO=C1CNCC(C(=O)N2CCCN(c3ccc(F)cc3)CC2)N1
InChIInChI=1S/C16H21FN4O2/c17-12-2-4-13(5-3-12)20-6-1-7-21(9-8-20)16(23)14-10-18-11-15(22)19-14/h2-5,14,18H,1,6-11H2,(H,19,22)
InChIKeySAFJRGURZSQLGT-UHFFFAOYSA-N
XLogP-0.05
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-fluorophenyl)piperazin-1-yl]-piperidin-2-ylmethanone;dihydrochloride
CID 119827491
[(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 96571910
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 72839491
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 2886463
cis-(1R,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 873866
trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 873868
(4-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030189
(5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86877196
(1S,2S,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 7045423
[4-(4-fluorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 3513759
(1S,2R,3S,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11879929
(1R,2S,3S,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579431

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperazin-2-one?
The IUPAC name of 6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperazin-2-one (CID 70784302) is 6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperazin-2-one.
What is the SMILES notation for 6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperazin-2-one?
The canonical SMILES for 6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperazin-2-one is O=C1CNCC(C(=O)N2CCCN(c3ccc(F)cc3)CC2)N1.
What is the InChIKey of 6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperazin-2-one?
The InChIKey is SAFJRGURZSQLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2/c17-12-2-4-13(5-3-12)20-6-1-7-21(9-8-20)16(23)14-10-18-11-15(22)19-14/h2-5,14,18H,1,6-11H2,(H,19,22).
What are the key properties of 6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperazin-2-one?
6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperazin-2-one has a molecular weight of 320.37 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 70784302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).