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

C25H29FN4O — CID 66874766

IUPAC4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one
SMILESCn1c2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)cc31)CNCCC2
InChIInChI=1S/C25H29FN4O/c1-28-23-3-2-11-27-16-22(23)21-9-8-20(15-24(21)28)30-14-13-29(17-25(30)31)12-10-18-4-6-19(26)7-5-18/h4-9,15,27H,2-3,10-14,16-17H2,1H3
InChIKeyKZKZYJUUKGAGON-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.24
Rot. Bonds4

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

4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one (PubChem CID 66874766) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one
PubChem CID66874766
Molecular FormulaC25H29FN4O
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one
SMILESCn1c2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)cc31)CNCCC2
InChIInChI=1S/C25H29FN4O/c1-28-23-3-2-11-27-16-22(23)21-9-8-20(15-24(21)28)30-14-13-29(17-25(30)31)12-10-18-4-6-19(26)7-5-18/h4-9,15,27H,2-3,10-14,16-17H2,1H3
InChIKeyKZKZYJUUKGAGON-UHFFFAOYSA-N
XLogP3.24
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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-(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
4-(5-methyl-2-pyridinyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)piperazin-2-one
CID 67986811
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
3-[(4-chloro-2-fluorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one
CID 123890661
9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole
CID 71695114
8-ethyl-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 82492833
4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride
CID 66874209

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one?
The IUPAC name of 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) is 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one is Cn1c2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)cc31)CNCCC2.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one?
The InChIKey is KZKZYJUUKGAGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O/c1-28-23-3-2-11-27-16-22(23)21-9-8-20(15-24(21)28)30-14-13-29(17-25(30)31)12-10-18-4-6-19(26)7-5-18/h4-9,15,27H,2-3,10-14,16-17H2,1H3.
What are the key properties of 4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one?
4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one has a molecular weight of 420.53 g/mol, XLogP of 3.24, 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[4,3-b]indol-8-yl)piperazin-2-one is sourced from PubChem (CID 66874766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).