1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one

C22H20FN3O3 — CID 167942672

IUPAC1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
SMILESO=C1CCC2CN(C(=O)N3CCNC(=O)C3c3ccccc3F)c3cccc1c32
InChIInChI=1S/C22H20FN3O3/c23-16-6-2-1-4-14(16)20-21(28)24-10-11-25(20)22(29)26-12-13-8-9-18(27)15-5-3-7-17(26)19(13)15/h1-7,13,20H,8-12H2,(H,24,28)
InChIKeyDJECXLNBKRNXCB-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.00
Rot. Bonds1

About 1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one

1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one (PubChem CID 167942672) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
PubChem CID167942672
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
SMILESO=C1CCC2CN(C(=O)N3CCNC(=O)C3c3ccccc3F)c3cccc1c32
InChIInChI=1S/C22H20FN3O3/c23-16-6-2-1-4-14(16)20-21(28)24-10-11-25(20)22(29)26-12-13-8-9-18(27)15-5-3-7-17(26)19(13)15/h1-7,13,20H,8-12H2,(H,24,28)
InChIKeyDJECXLNBKRNXCB-UHFFFAOYSA-N
XLogP3.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclobutanecarbonyl)-3-(2-fluorophenyl)piperazin-2-one
CID 110657064
2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 110657054
(E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione
CID 167879612
4-[2-(4-chlorophenyl)acetyl]-3-(2-fluorophenyl)piperazin-2-one
CID 110657002
3-(2-fluorophenyl)-4-(2-oxopropyl)piperazin-2-one
CID 146108844
3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one
CID 110657056
2-(3-fluorophenyl)-N-[2-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide
CID 166209794
3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one
CID 154839731
4-[2-(3,4-dimethoxyphenyl)acetyl]-3-(2-fluorophenyl)piperazin-2-one
CID 110657027
1-[1-(1-ethylpiperidin-4-yl)piperidine-4-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
CID 167957610
4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one
CID 86788395
(3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one
CID 99782808

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one?
The IUPAC name of 1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one (CID 167942672) is 1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one.
What is the SMILES notation for 1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one?
The canonical SMILES for 1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one is O=C1CCC2CN(C(=O)N3CCNC(=O)C3c3ccccc3F)c3cccc1c32.
What is the InChIKey of 1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one?
The InChIKey is DJECXLNBKRNXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-16-6-2-1-4-14(16)20-21(28)24-10-11-25(20)22(29)26-12-13-8-9-18(27)15-5-3-7-17(26)19(13)15/h1-7,13,20H,8-12H2,(H,24,28).
What are the key properties of 1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one?
1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one has a molecular weight of 393.42 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one is sourced from PubChem (CID 167942672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).