3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H27FN4O3 — CID 166865134

IUPAC3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNC1CCCC[C@@H]1N(C)c1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H27FN4O3/c1-23-14-5-3-4-6-15(14)25(2)16-8-7-12-13(19(16)22)11-26(21(12)29)17-9-10-18(27)24-20(17)28/h7-8,14-15,17,23H,3-6,9-11H2,1-2H3,(H,24,27,28)/t14?,15-,17?/m0/s1
InChIKeyFLQNJRCBMUFCHN-CKDBGZEDSA-N
MW402.47 g/mol
LogP1.55
Rot. Bonds4

About 3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166865134) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166865134
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNC1CCCC[C@@H]1N(C)c1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H27FN4O3/c1-23-14-5-3-4-6-15(14)25(2)16-8-7-12-13(19(16)22)11-26(21(12)29)17-9-10-18(27)24-20(17)28/h7-8,14-15,17,23H,3-6,9-11H2,1-2H3,(H,24,27,28)/t14?,15-,17?/m0/s1
InChIKeyFLQNJRCBMUFCHN-CKDBGZEDSA-N
XLogP1.55
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-[methyl-[2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296247
3-[6-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151505087
3-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736040
N-butan-2-ylcyclohexanamine;3-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 169190602
3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170216381
2-(2,6-dioxopiperidin-3-yl)-5-[methyl-[2-(methylamino)cyclopentyl]amino]isoindole-1,3-dione
CID 151397660
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
4-(dimethylamino)-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262438
3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067855
3-[7-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206578
3-[6-(4-cyclohexyloxypiperidin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171641390
3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147938399

Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166865134) is 3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CNC1CCCC[C@@H]1N(C)c1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FLQNJRCBMUFCHN-CKDBGZEDSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-23-14-5-3-4-6-15(14)25(2)16-8-7-12-13(19(16)22)11-26(21(12)29)17-9-10-18(27)24-20(17)28/h7-8,14-15,17,23H,3-6,9-11H2,1-2H3,(H,24,27,28)/t14?,15-,17?/m0/s1.
What are the key properties of 3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 402.47 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166865134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).