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

C23H28F2N2O2 — CID 11611079

IUPAC(1R,3S)-1-(aminomethyl)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccc(F)c(F)c3)CC1)O[C@H]2CN
InChIInChI=1S/C23H28F2N2O2/c1-14-2-4-17-18(23(14)28)11-21(29-22(17)12-26)16-6-8-27(9-7-16)13-15-3-5-19(24)20(25)10-15/h2-5,10,16,21-22,28H,6-9,11-13,26H2,1H3/t21-,22-/m0/s1
InChIKeyWACIWQMIFIPFBM-VXKWHMMOSA-N
MW402.49 g/mol
LogP3.83
Rot. Bonds4

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

(1R,3S)-1-(aminomethyl)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11611079) has the molecular formula C23H28F2N2O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11611079
Molecular FormulaC23H28F2N2O2
Molecular Weight402.49 g/mol
Exact Mass402.21
IUPAC Name(1R,3S)-1-(aminomethyl)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccc(F)c(F)c3)CC1)O[C@H]2CN
InChIInChI=1S/C23H28F2N2O2/c1-14-2-4-17-18(23(14)28)11-21(29-22(17)12-26)16-6-8-27(9-7-16)13-15-3-5-19(24)20(25)10-15/h2-5,10,16,21-22,28H,6-9,11-13,26H2,1H3/t21-,22-/m0/s1
InChIKeyWACIWQMIFIPFBM-VXKWHMMOSA-N
XLogP3.83
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (CID 11611079) is (1R,3S)-1-(aminomethyl)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3ccc(F)c(F)c3)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is WACIWQMIFIPFBM-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H28F2N2O2/c1-14-2-4-17-18(23(14)28)11-21(29-22(17)12-26)16-6-8-27(9-7-16)13-15-3-5-19(24)20(25)10-15/h2-5,10,16,21-22,28H,6-9,11-13,26H2,1H3/t21-,22-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 402.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11611079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).