(3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol

C29H32FNO4 — CID 170706021

IUPAC(3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol
SMILESCOC(OC)C1CCN(c2ccc([C@H]3c4ccc(O)cc4CO[C@H]3c3ccccc3)c(F)c2)CC1
InChIInChI=1S/C29H32FNO4/c1-33-29(34-2)20-12-14-31(15-13-20)22-8-10-25(26(30)17-22)27-24-11-9-23(32)16-21(24)18-35-28(27)19-6-4-3-5-7-19/h3-11,16-17,20,27-29,32H,12-15,18H2,1-2H3/t27-,28+/m1/s1
InChIKeyYCGRNEDKWIAHQX-IZLXSDGUSA-N
MW477.58 g/mol
LogP5.77
Rot. Bonds6

About (3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol

(3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol (PubChem CID 170706021) has the molecular formula C29H32FNO4 and a molecular weight of 477.58 g/mol. Its IUPAC name is (3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol.

Molecular Properties

Compound Name(3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol
PubChem CID170706021
Molecular FormulaC29H32FNO4
Molecular Weight477.58 g/mol
Exact Mass477.23
IUPAC Name(3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol
SMILESCOC(OC)C1CCN(c2ccc([C@H]3c4ccc(O)cc4CO[C@H]3c3ccccc3)c(F)c2)CC1
InChIInChI=1S/C29H32FNO4/c1-33-29(34-2)20-12-14-31(15-13-20)22-8-10-25(26(30)17-22)27-24-11-9-23(32)16-21(24)18-35-28(27)19-6-4-3-5-7-19/h3-11,16-17,20,27-29,32H,12-15,18H2,1-2H3/t27-,28+/m1/s1
InChIKeyYCGRNEDKWIAHQX-IZLXSDGUSA-N
XLogP5.77
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol?
The IUPAC name of (3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol (CID 170706021) is (3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol.
What is the SMILES notation for (3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol?
The canonical SMILES for (3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol is COC(OC)C1CCN(c2ccc([C@H]3c4ccc(O)cc4CO[C@H]3c3ccccc3)c(F)c2)CC1.
What is the InChIKey of (3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol?
The InChIKey is YCGRNEDKWIAHQX-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H32FNO4/c1-33-29(34-2)20-12-14-31(15-13-20)22-8-10-25(26(30)17-22)27-24-11-9-23(32)16-21(24)18-35-28(27)19-6-4-3-5-7-19/h3-11,16-17,20,27-29,32H,12-15,18H2,1-2H3/t27-,28+/m1/s1.
What are the key properties of (3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol?
(3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol has a molecular weight of 477.58 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol is sourced from PubChem (CID 170706021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).