(1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol

C24H30F2N2O2 — CID 11661642

IUPAC(1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol
SMILESCNC[C@@H]1O[C@H](C2CCN(Cc3ccc(F)c(F)c3)CC2)Cc2c1ccc(C)c2O
InChIInChI=1S/C24H30F2N2O2/c1-15-3-5-18-19(24(15)29)12-22(30-23(18)13-27-2)17-7-9-28(10-8-17)14-16-4-6-20(25)21(26)11-16/h3-6,11,17,22-23,27,29H,7-10,12-14H2,1-2H3/t22-,23-/m0/s1
InChIKeyQKOIEBXTHJUZTJ-GOTSBHOMSA-N
MW416.51 g/mol
LogP4.09
Rot. Bonds5

About (1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol

(1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11661642) has the molecular formula C24H30F2N2O2 and a molecular weight of 416.51 g/mol. Its IUPAC name is (1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11661642
Molecular FormulaC24H30F2N2O2
Molecular Weight416.51 g/mol
Exact Mass416.23
IUPAC Name(1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol
SMILESCNC[C@@H]1O[C@H](C2CCN(Cc3ccc(F)c(F)c3)CC2)Cc2c1ccc(C)c2O
InChIInChI=1S/C24H30F2N2O2/c1-15-3-5-18-19(24(15)29)12-22(30-23(18)13-27-2)17-7-9-28(10-8-17)14-16-4-6-20(25)21(26)11-16/h3-6,11,17,22-23,27,29H,7-10,12-14H2,1-2H3/t22-,23-/m0/s1
InChIKeyQKOIEBXTHJUZTJ-GOTSBHOMSA-N
XLogP4.09
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol (CID 11661642) is (1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol is CNC[C@@H]1O[C@H](C2CCN(Cc3ccc(F)c(F)c3)CC2)Cc2c1ccc(C)c2O.
What is the InChIKey of (1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is QKOIEBXTHJUZTJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H30F2N2O2/c1-15-3-5-18-19(24(15)29)12-22(30-23(18)13-27-2)17-7-9-28(10-8-17)14-16-4-6-20(25)21(26)11-16/h3-6,11,17,22-23,27,29H,7-10,12-14H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of (1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 416.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11661642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).