4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile

C25H30FN5O — CID 55831676

IUPAC4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1
InChIInChI=1S/C25H30FN5O/c26-22-4-8-24(9-5-22)30-16-18-31(19-17-30)25(32)10-13-28-11-1-12-29(15-14-28)23-6-2-21(20-27)3-7-23/h2-9H,1,10-19H2
InChIKeyDZNYXMNGFDLWSF-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.95
Rot. Bonds5

About 4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55831676) has the molecular formula C25H30FN5O and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55831676
Molecular FormulaC25H30FN5O
Molecular Weight435.55 g/mol
Exact Mass435.24
IUPAC Name4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1
InChIInChI=1S/C25H30FN5O/c26-22-4-8-24(9-5-22)30-16-18-31(19-17-30)25(32)10-13-28-11-1-12-29(15-14-28)23-6-2-21(20-27)3-7-23/h2-9H,1,10-19H2
InChIKeyDZNYXMNGFDLWSF-UHFFFAOYSA-N
XLogP2.95
TPSA53.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile
CID 82121619
N-(4-cyanophenyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 113135063
N-(4-cyanophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108949553
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60500933
4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720845
4-fluorobenzonitrile;4-piperidin-1-ylbenzonitrile
CID 158355573
4-[4-(3-methoxypropanoyl)piperazin-1-yl]benzonitrile
CID 153358140
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 55590815
4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721040
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 87019545
2-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 87029948

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile (CID 55831676) is 4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is DZNYXMNGFDLWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O/c26-22-4-8-24(9-5-22)30-16-18-31(19-17-30)25(32)10-13-28-11-1-12-29(15-14-28)23-6-2-21(20-27)3-7-23/h2-9H,1,10-19H2.
What are the key properties of 4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 435.55 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55831676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).