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

C23H27FN2O4 — CID 11647305

IUPAC(4-fluorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(C(=O)Oc3ccc(F)cc3)CC1)O[C@H]2CN
InChIInChI=1S/C23H27FN2O4/c1-14-2-7-18-19(22(14)27)12-20(30-21(18)13-25)15-8-10-26(11-9-15)23(28)29-17-5-3-16(24)4-6-17/h2-7,15,20-21,27H,8-13,25H2,1H3/t20-,21-/m0/s1
InChIKeyWZLLJDRVGFKYJD-SFTDATJTSA-N
MW414.48 g/mol
LogP3.69
Rot. Bonds3

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

(4-fluorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate (PubChem CID 11647305) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is (4-fluorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate
PubChem CID11647305
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name(4-fluorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(C(=O)Oc3ccc(F)cc3)CC1)O[C@H]2CN
InChIInChI=1S/C23H27FN2O4/c1-14-2-7-18-19(22(14)27)12-20(30-21(18)13-25)15-8-10-26(11-9-15)23(28)29-17-5-3-16(24)4-6-17/h2-7,15,20-21,27H,8-13,25H2,1H3/t20-,21-/m0/s1
InChIKeyWZLLJDRVGFKYJD-SFTDATJTSA-N
XLogP3.69
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4-fluorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate (CID 11647305) is (4-fluorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate is Cc1ccc2c(c1O)C[C@@H](C1CCN(C(=O)Oc3ccc(F)cc3)CC1)O[C@H]2CN.
What is the InChIKey of (4-fluorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate?
The InChIKey is WZLLJDRVGFKYJD-SFTDATJTSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-14-2-7-18-19(22(14)27)12-20(30-21(18)13-25)15-8-10-26(11-9-15)23(28)29-17-5-3-16(24)4-6-17/h2-7,15,20-21,27H,8-13,25H2,1H3/t20-,21-/m0/s1.
What are the key properties of (4-fluorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate?
(4-fluorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11647305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).