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

C23H29FN2O2 — CID 11574540

IUPAC(1R,3S)-1-(aminomethyl)-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cccc(F)c3)CC1)O[C@H]2CN
InChIInChI=1S/C23H29FN2O2/c1-15-5-6-19-20(23(15)27)12-21(28-22(19)13-25)17-7-9-26(10-8-17)14-16-3-2-4-18(24)11-16/h2-6,11,17,21-22,27H,7-10,12-14,25H2,1H3/t21-,22-/m0/s1
InChIKeyWQYNJHHSJLOYSJ-VXKWHMMOSA-N
MW384.50 g/mol
LogP3.69
Rot. Bonds4

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

(1R,3S)-1-(aminomethyl)-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11574540) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11574540
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name(1R,3S)-1-(aminomethyl)-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cccc(F)c3)CC1)O[C@H]2CN
InChIInChI=1S/C23H29FN2O2/c1-15-5-6-19-20(23(15)27)12-21(28-22(19)13-25)17-7-9-26(10-8-17)14-16-3-2-4-18(24)11-16/h2-6,11,17,21-22,27H,7-10,12-14,25H2,1H3/t21-,22-/m0/s1
InChIKeyWQYNJHHSJLOYSJ-VXKWHMMOSA-N
XLogP3.69
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.69
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-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (CID 11574540) is (1R,3S)-1-(aminomethyl)-3-[1-[(3-fluorophenyl)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-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cccc(F)c3)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is WQYNJHHSJLOYSJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-15-5-6-19-20(23(15)27)12-21(28-22(19)13-25)17-7-9-26(10-8-17)14-16-3-2-4-18(24)11-16/h2-6,11,17,21-22,27H,7-10,12-14,25H2,1H3/t21-,22-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 384.50 g/mol, XLogP of 3.69, 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-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11574540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).