1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C24H30FN5O2 — CID 78897651

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C24H30FN5O2/c1-19(23(31)30-17-14-28(15-18-30)22-5-3-21(25)4-6-22)27-11-2-12-29(16-13-27)24(32)20-7-9-26-10-8-20/h3-10,19H,2,11-18H2,1H3
InChIKeyMDVTVHQWDLFFAX-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.11
Rot. Bonds4

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 78897651) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID78897651
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C24H30FN5O2/c1-19(23(31)30-17-14-28(15-18-30)22-5-3-21(25)4-6-22)27-11-2-12-29(16-13-27)24(32)20-7-9-26-10-8-20/h3-10,19H,2,11-18H2,1H3
InChIKeyMDVTVHQWDLFFAX-UHFFFAOYSA-N
XLogP2.11
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-fluorophenyl)piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 78786208
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(3-hydroxypiperidin-1-yl)propan-1-one
CID 110884135
1-(4-aminopiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 119375838
1-(3-aminopiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 119380573
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 17496772
(2R)-1,2-bis(4-phenylpiperazin-1-yl)propan-1-one
CID 9250288
2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 87035188
(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282099
[4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030110
2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 58778042
(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86801395
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 97237980

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 78897651) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one is CC(C(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is MDVTVHQWDLFFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-19(23(31)30-17-14-28(15-18-30)22-5-3-21(25)4-6-22)27-11-2-12-29(16-13-27)24(32)20-7-9-26-10-8-20/h3-10,19H,2,11-18H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 439.54 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 78897651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).