[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone

C23H25FN4O — CID 23377647

IUPAC[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone
SMILESO=C(c1ccc2[nH]c3c(c2c1)CCNC3)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H25FN4O/c24-18-4-1-16(2-5-18)15-27-9-11-28(12-10-27)23(29)17-3-6-21-20(13-17)19-7-8-25-14-22(19)26-21/h1-6,13,25-26H,7-12,14-15H2
InChIKeyUHWPIAGHRLJKOP-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.91
Rot. Bonds3

About [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone

[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone (PubChem CID 23377647) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone
PubChem CID23377647
Molecular FormulaC23H25FN4O
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone
SMILESO=C(c1ccc2[nH]c3c(c2c1)CCNC3)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H25FN4O/c24-18-4-1-16(2-5-18)15-27-9-11-28(12-10-27)23(29)17-3-6-21-20(13-17)19-7-8-25-14-22(19)26-21/h1-6,13,25-26H,7-12,14-15H2
InChIKeyUHWPIAGHRLJKOP-UHFFFAOYSA-N
XLogP2.91
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid
CID 83886993
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride
CID 154893496
(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366065
5-(4-benzylpiperazine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692320
N-propyl-2-[4-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)piperazin-1-yl]acetamide
CID 102603763
(6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 58073332
(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838903
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 163326478
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17384978

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone (CID 23377647) is [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone is O=C(c1ccc2[nH]c3c(c2c1)CCNC3)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone?
The InChIKey is UHWPIAGHRLJKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O/c24-18-4-1-16(2-5-18)15-27-9-11-28(12-10-27)23(29)17-3-6-21-20(13-17)19-7-8-25-14-22(19)26-21/h1-6,13,25-26H,7-12,14-15H2.
What are the key properties of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone?
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone has a molecular weight of 392.48 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone is sourced from PubChem (CID 23377647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).