5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one

C20H28F2N2O2 — CID 118193853

IUPAC5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
SMILESCC(C)N[C@@H](C)C1CCC(CN2Cc3cc(F)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C20H28F2N2O2/c1-11(2)23-12(3)14-6-4-13(5-7-14)9-24-10-15-8-16(21)19(25)18(22)17(15)20(24)26/h8,11-14,23,25H,4-7,9-10H2,1-3H3/t12-,13?,14?/m0/s1
InChIKeyLBMCHHQNPFHUQD-HSBZDZAISA-N
MW366.45 g/mol
LogP3.82
Rot. Bonds5

About 5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one

5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one (PubChem CID 118193853) has the molecular formula C20H28F2N2O2 and a molecular weight of 366.45 g/mol. Its IUPAC name is 5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
PubChem CID118193853
Molecular FormulaC20H28F2N2O2
Molecular Weight366.45 g/mol
Exact Mass366.21
IUPAC Name5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
SMILESCC(C)N[C@@H](C)C1CCC(CN2Cc3cc(F)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C20H28F2N2O2/c1-11(2)23-12(3)14-6-4-13(5-7-14)9-24-10-15-8-16(21)19(25)18(22)17(15)20(24)26/h8,11-14,23,25H,4-7,9-10H2,1-3H3/t12-,13?,14?/m0/s1
InChIKeyLBMCHHQNPFHUQD-HSBZDZAISA-N
XLogP3.82
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one (CID 118193853) is 5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one is CC(C)N[C@@H](C)C1CCC(CN2Cc3cc(F)c(O)c(F)c3C2=O)CC1.
What is the InChIKey of 5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one?
The InChIKey is LBMCHHQNPFHUQD-HSBZDZAISA-N. The full InChI is InChI=1S/C20H28F2N2O2/c1-11(2)23-12(3)14-6-4-13(5-7-14)9-24-10-15-8-16(21)19(25)18(22)17(15)20(24)26/h8,11-14,23,25H,4-7,9-10H2,1-3H3/t12-,13?,14?/m0/s1.
What are the key properties of 5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one?
5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one has a molecular weight of 366.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118193853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).