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

C24H30FN3O4 — CID 170209198

IUPAC4-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
SMILESC=C1CCC(N2Cc3c(ccc(C[C@H]4OCCC[C@@H]4N[C@@H]4CCOC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C24H30FN3O4/c1-14-4-7-20(23(29)26-14)28-12-18-17(24(28)30)6-5-15(22(18)25)11-21-19(3-2-9-32-21)27-16-8-10-31-13-16/h5-6,16,19-21,27H,1-4,7-13H2,(H,26,29)/t16-,19+,20?,21-/m1/s1
InChIKeyFMASAIOWOODVNI-XBBZPSQXSA-N
MW443.52 g/mol
LogP2.04
Rot. Bonds5

About 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

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 (PubChem CID 170209198) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID170209198
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name4-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
SMILESC=C1CCC(N2Cc3c(ccc(C[C@H]4OCCC[C@@H]4N[C@@H]4CCOC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C24H30FN3O4/c1-14-4-7-20(23(29)26-14)28-12-18-17(24(28)30)6-5-15(22(18)25)11-21-19(3-2-9-32-21)27-16-8-10-31-13-16/h5-6,16,19-21,27H,1-4,7-13H2,(H,26,29)/t16-,19+,20?,21-/m1/s1
InChIKeyFMASAIOWOODVNI-XBBZPSQXSA-N
XLogP2.04
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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-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
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-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one
CID 170209223
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
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208851
3-[3-oxo-6-[[(1R,2S)-2-(oxolan-3-ylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067788
3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067855
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-[[(3R)-oxolan-3-yl]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-[[(3R)-oxolan-3-yl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one (CID 170209198) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCC(N2Cc3c(ccc(C[C@H]4OCCC[C@@H]4N[C@@H]4CCOC4)c3F)C2=O)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is FMASAIOWOODVNI-XBBZPSQXSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-14-4-7-20(23(29)26-14)28-12-18-17(24(28)30)6-5-15(22(18)25)11-21-19(3-2-9-32-21)27-16-8-10-31-13-16/h5-6,16,19-21,27H,1-4,7-13H2,(H,26,29)/t16-,19+,20?,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 443.52 g/mol, XLogP of 2.04, 5 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-[[(3R)-oxolan-3-yl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 170209198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).