6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione

C16H16ClFN2O2 — CID 167816161

IUPAC6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione
SMILESO=C1NC2(C(=O)NC1Cc1cccc(Cl)c1F)C1CCCC12
InChIInChI=1S/C16H16ClFN2O2/c17-11-6-1-3-8(13(11)18)7-12-14(21)20-16(15(22)19-12)9-4-2-5-10(9)16/h1,3,6,9-10,12H,2,4-5,7H2,(H,19,22)(H,20,21)
InChIKeyLZRYTIGNYZZEER-UHFFFAOYSA-N
MW322.77 g/mol
LogP1.80
Rot. Bonds2

About 6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione

6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione (PubChem CID 167816161) has the molecular formula C16H16ClFN2O2 and a molecular weight of 322.77 g/mol. Its IUPAC name is 6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione.

Molecular Properties

Compound Name6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione
PubChem CID167816161
Molecular FormulaC16H16ClFN2O2
Molecular Weight322.77 g/mol
Exact Mass322.09
IUPAC Name6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione
SMILESO=C1NC2(C(=O)NC1Cc1cccc(Cl)c1F)C1CCCC12
InChIInChI=1S/C16H16ClFN2O2/c17-11-6-1-3-8(13(11)18)7-12-14(21)20-16(15(22)19-12)9-4-2-5-10(9)16/h1,3,6,9-10,12H,2,4-5,7H2,(H,19,22)(H,20,21)
InChIKeyLZRYTIGNYZZEER-UHFFFAOYSA-N
XLogP1.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione with MolForge

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Related Compounds

2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
CID 167771577
2-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 114489582
3-[(3-chloro-2-fluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 102862060
1-(6-bicyclo[3.1.0]hexanyl)-2-(3-chloro-2-fluorophenyl)ethanone
CID 102865627
(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidine
CID 155128144
2-(3-chloro-2-fluorophenyl)-1-cyclohexylethanone
CID 82802271
1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione
CID 102862934
2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,4-dihydroimidazol-5-one
CID 106952128
1-(3-chloro-2-fluorophenyl)-3-cyclobutyl-2-methylpropan-2-ol
CID 102857046
2-(3-chloro-2-fluorophenyl)-1-(2-methylcyclopentyl)ethanone
CID 107187655
1-[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]-N-methylmethanamine
CID 102864464
1-[2-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]-N-methylmethanamine
CID 102864397

Frequently Asked Questions

What is the IUPAC name of 6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione?
The IUPAC name of 6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione (CID 167816161) is 6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione.
What is the SMILES notation for 6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione?
The canonical SMILES for 6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione is O=C1NC2(C(=O)NC1Cc1cccc(Cl)c1F)C1CCCC12.
What is the InChIKey of 6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione?
The InChIKey is LZRYTIGNYZZEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2/c17-11-6-1-3-8(13(11)18)7-12-14(21)20-16(15(22)19-12)9-4-2-5-10(9)16/h1,3,6,9-10,12H,2,4-5,7H2,(H,19,22)(H,20,21).
What are the key properties of 6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione?
6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione has a molecular weight of 322.77 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione is sourced from PubChem (CID 167816161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).