(1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol

C24H31FN2O3 — CID 18396394

IUPAC(1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCNC[C@H]1Cc2c(ccc(O)c2O)[C@@H](C2CCNC(CCc3ccc(F)cc3)C2)O1
InChIInChI=1S/C24H31FN2O3/c1-26-14-19-13-21-20(8-9-22(28)23(21)29)24(30-19)16-10-11-27-18(12-16)7-4-15-2-5-17(25)6-3-15/h2-3,5-6,8-9,16,18-19,24,26-29H,4,7,10-14H2,1H3/t16?,18?,19-,24-/m1/s1
InChIKeyWAXMPSIAYQAGRF-RTOXBSCNSA-N
MW414.52 g/mol
LogP3.44
Rot. Bonds6

About (1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol

(1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 18396394) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is (1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name(1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID18396394
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name(1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCNC[C@H]1Cc2c(ccc(O)c2O)[C@@H](C2CCNC(CCc3ccc(F)cc3)C2)O1
InChIInChI=1S/C24H31FN2O3/c1-26-14-19-13-21-20(8-9-22(28)23(21)29)24(30-19)16-10-11-27-18(12-16)7-4-15-2-5-17(25)6-3-15/h2-3,5-6,8-9,16,18-19,24,26-29H,4,7,10-14H2,1H3/t16?,18?,19-,24-/m1/s1
InChIKeyWAXMPSIAYQAGRF-RTOXBSCNSA-N
XLogP3.44
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of (1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol (CID 18396394) is (1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for (1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for (1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol is CNC[C@H]1Cc2c(ccc(O)c2O)[C@@H](C2CCNC(CCc3ccc(F)cc3)C2)O1.
What is the InChIKey of (1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is WAXMPSIAYQAGRF-RTOXBSCNSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-26-14-19-13-21-20(8-9-22(28)23(21)29)24(30-19)16-10-11-27-18(12-16)7-4-15-2-5-17(25)6-3-15/h2-3,5-6,8-9,16,18-19,24,26-29H,4,7,10-14H2,1H3/t16?,18?,19-,24-/m1/s1.
What are the key properties of (1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol?
(1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 414.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 18396394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).