4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one

C27H36FN3O4 — CID 170209193

IUPAC4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(ccc(C[C@H]4OCCC[C@@H]4N[C@@H](C)C4CCOCC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C27H36FN3O4/c1-16-5-8-23(26(32)29-16)31-15-21-20(27(31)33)7-6-19(25(21)28)14-24-22(4-3-11-35-24)30-17(2)18-9-12-34-13-10-18/h6-7,17-18,22-24,30H,1,3-5,8-15H2,2H3,(H,29,32)/t17-,22-,23?,24+/m0/s1
InChIKeyLIIGHHJAJIFDRI-HSKQCWHXSA-N
MW485.60 g/mol
LogP3.07
Rot. Bonds6

About 4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one

4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one (PubChem CID 170209193) has the molecular formula C27H36FN3O4 and a molecular weight of 485.60 g/mol. Its IUPAC name is 4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one
PubChem CID170209193
Molecular FormulaC27H36FN3O4
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC Name4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(ccc(C[C@H]4OCCC[C@@H]4N[C@@H](C)C4CCOCC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C27H36FN3O4/c1-16-5-8-23(26(32)29-16)31-15-21-20(27(31)33)7-6-19(25(21)28)14-24-22(4-3-11-35-24)30-17(2)18-9-12-34-13-10-18/h6-7,17-18,22-24,30H,1,3-5,8-15H2,2H3,(H,29,32)/t17-,22-,23?,24+/m0/s1
InChIKeyLIIGHHJAJIFDRI-HSKQCWHXSA-N
XLogP3.07
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(3R)-oxolan-3-yl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one
CID 170209198
5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 169190653
5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170209211
4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170208793
3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190989
5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170208678
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170209024
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one
CID 170209223
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-[6-[[(1R,2S)-2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067856
N-butan-2-ylcyclohexanamine;3-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 169190602
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one (CID 170209193) is 4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(ccc(C[C@H]4OCCC[C@@H]4N[C@@H](C)C4CCOCC4)c3F)C2=O)C(=O)N1.
What is the InChIKey of 4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one?
The InChIKey is LIIGHHJAJIFDRI-HSKQCWHXSA-N. The full InChI is InChI=1S/C27H36FN3O4/c1-16-5-8-23(26(32)29-16)31-15-21-20(27(31)33)7-6-19(25(21)28)14-24-22(4-3-11-35-24)30-17(2)18-9-12-34-13-10-18/h6-7,17-18,22-24,30H,1,3-5,8-15H2,2H3,(H,29,32)/t17-,22-,23?,24+/m0/s1.
What are the key properties of 4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one?
4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one has a molecular weight of 485.60 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 170209193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).