3-(fluoromethyl)-9-(2-piperazin-1-ylethyl)-2H-pyrido[3,4-b]indol-7-one

C18H21FN4O — CID 90459952

IUPAC3-(fluoromethyl)-9-(2-piperazin-1-ylethyl)-2H-pyrido[3,4-b]indol-7-one
SMILESO=c1ccc2c3cc(CF)[nH]cc3n(CCN3CCNCC3)c2c1
InChIInChI=1S/C18H21FN4O/c19-11-13-9-16-15-2-1-14(24)10-17(15)23(18(16)12-21-13)8-7-22-5-3-20-4-6-22/h1-2,9-10,12,20-21H,3-8,11H2
InChIKeyCZSVVNJNCCWJHU-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.86
Rot. Bonds4

About 3-(fluoromethyl)-9-(2-piperazin-1-ylethyl)-2H-pyrido[3,4-b]indol-7-one

3-(fluoromethyl)-9-(2-piperazin-1-ylethyl)-2H-pyrido[3,4-b]indol-7-one (PubChem CID 90459952) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-(fluoromethyl)-9-(2-piperazin-1-ylethyl)-2H-pyrido[3,4-b]indol-7-one.

Molecular Properties

Compound Name3-(fluoromethyl)-9-(2-piperazin-1-ylethyl)-2H-pyrido[3,4-b]indol-7-one
PubChem CID90459952
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name3-(fluoromethyl)-9-(2-piperazin-1-ylethyl)-2H-pyrido[3,4-b]indol-7-one
SMILESO=c1ccc2c3cc(CF)[nH]cc3n(CCN3CCNCC3)c2c1
InChIInChI=1S/C18H21FN4O/c19-11-13-9-16-15-2-1-14(24)10-17(15)23(18(16)12-21-13)8-7-22-5-3-20-4-6-22/h1-2,9-10,12,20-21H,3-8,11H2
InChIKeyCZSVVNJNCCWJHU-UHFFFAOYSA-N
XLogP1.86
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-9-(2-piperazin-1-ylethyl)-2H-pyrido[3,4-b]indol-7-one?
The IUPAC name of 3-(fluoromethyl)-9-(2-piperazin-1-ylethyl)-2H-pyrido[3,4-b]indol-7-one (CID 90459952) is 3-(fluoromethyl)-9-(2-piperazin-1-ylethyl)-2H-pyrido[3,4-b]indol-7-one.
What is the SMILES notation for 3-(fluoromethyl)-9-(2-piperazin-1-ylethyl)-2H-pyrido[3,4-b]indol-7-one?
The canonical SMILES for 3-(fluoromethyl)-9-(2-piperazin-1-ylethyl)-2H-pyrido[3,4-b]indol-7-one is O=c1ccc2c3cc(CF)[nH]cc3n(CCN3CCNCC3)c2c1.
What is the InChIKey of 3-(fluoromethyl)-9-(2-piperazin-1-ylethyl)-2H-pyrido[3,4-b]indol-7-one?
The InChIKey is CZSVVNJNCCWJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c19-11-13-9-16-15-2-1-14(24)10-17(15)23(18(16)12-21-13)8-7-22-5-3-20-4-6-22/h1-2,9-10,12,20-21H,3-8,11H2.
What are the key properties of 3-(fluoromethyl)-9-(2-piperazin-1-ylethyl)-2H-pyrido[3,4-b]indol-7-one?
3-(fluoromethyl)-9-(2-piperazin-1-ylethyl)-2H-pyrido[3,4-b]indol-7-one has a molecular weight of 328.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-9-(2-piperazin-1-ylethyl)-2H-pyrido[3,4-b]indol-7-one is sourced from PubChem (CID 90459952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).