4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride

C25H31Cl2FN4O — CID 66874711

IUPAC4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride
SMILESCl.Cl.Cn1c2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)cc31)CCNCC2
InChIInChI=1S/C25H29FN4O.2ClH/c1-28-23-9-12-27-11-8-22(23)21-7-6-20(16-24(21)28)30-15-14-29(17-25(30)31)13-10-18-2-4-19(26)5-3-18;;/h2-7,16,27H,8-15,17H2,1H3;2*1H
InChIKeyLBWITNSLBYMDRX-UHFFFAOYSA-N
MW493.45 g/mol
LogP3.74
Rot. Bonds4

About 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride

4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride (PubChem CID 66874711) has the molecular formula C25H31Cl2FN4O and a molecular weight of 493.45 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride
PubChem CID66874711
Molecular FormulaC25H31Cl2FN4O
Molecular Weight493.45 g/mol
Exact Mass492.19
IUPAC Name4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride
SMILESCl.Cl.Cn1c2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)cc31)CCNCC2
InChIInChI=1S/C25H29FN4O.2ClH/c1-28-23-9-12-27-11-8-22(23)21-7-6-20(16-24(21)28)30-15-14-29(17-25(30)31)13-10-18-2-4-19(26)5-3-18;;/h2-7,16,27H,8-15,17H2,1H3;2*1H
InChIKeyLBWITNSLBYMDRX-UHFFFAOYSA-N
XLogP3.74
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one
CID 70805246
4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one
CID 66874766
4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride
CID 67969363
1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one
CID 57383294
tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 66873906
tert-butyl 5-methyl-7-[2-oxo-4-(2-phenylethyl)piperazin-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 67986818
methane;1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one
CID 159803460
4-(5-methyl-2-pyridinyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)piperazin-2-one
CID 67986811
4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one
CID 76900931
tert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 67988842
1-[3-[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 110308578
1,3-dimethyl-5-(2-piperazin-1-ylethyl)benzimidazol-2-one
CID 96680180

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride?
The IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride (CID 66874711) is 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride is Cl.Cl.Cn1c2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)cc31)CCNCC2.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride?
The InChIKey is LBWITNSLBYMDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O.2ClH/c1-28-23-9-12-27-11-8-22(23)21-7-6-20(16-24(21)28)30-15-14-29(17-25(30)31)13-10-18-2-4-19(26)5-3-18;;/h2-7,16,27H,8-15,17H2,1H3;2*1H.
What are the key properties of 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride?
4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride has a molecular weight of 493.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride is sourced from PubChem (CID 66874711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).