(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C25H27FN2O3 — CID 172671811

IUPAC(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1cccc2c(C)cc(N3C[C@H]4C[C@@H](Oc5ccc(F)cc5)[C@H](O)C[C@H]4C3)nc12
InChIInChI=1S/C25H27FN2O3/c1-15-10-24(27-25-20(15)4-3-5-22(25)30-2)28-13-16-11-21(29)23(12-17(16)14-28)31-19-8-6-18(26)7-9-19/h3-10,16-17,21,23,29H,11-14H2,1-2H3/t16-,17+,21+,23+/m0/s1
InChIKeyPLFLEORIHUCNAZ-HFTZPDGKSA-N
MW422.50 g/mol
LogP4.35
Rot. Bonds4

About (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172671811) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172671811
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1cccc2c(C)cc(N3C[C@H]4C[C@@H](Oc5ccc(F)cc5)[C@H](O)C[C@H]4C3)nc12
InChIInChI=1S/C25H27FN2O3/c1-15-10-24(27-25-20(15)4-3-5-22(25)30-2)28-13-16-11-21(29)23(12-17(16)14-28)31-19-8-6-18(26)7-9-19/h3-10,16-17,21,23,29H,11-14H2,1-2H3/t16-,17+,21+,23+/m0/s1
InChIKeyPLFLEORIHUCNAZ-HFTZPDGKSA-N
XLogP4.35
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172671811) is (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is COc1cccc2c(C)cc(N3C[C@H]4C[C@@H](Oc5ccc(F)cc5)[C@H](O)C[C@H]4C3)nc12.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is PLFLEORIHUCNAZ-HFTZPDGKSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-15-10-24(27-25-20(15)4-3-5-22(25)30-2)28-13-16-11-21(29)23(12-17(16)14-28)31-19-8-6-18(26)7-9-19/h3-10,16-17,21,23,29H,11-14H2,1-2H3/t16-,17+,21+,23+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 422.50 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172671811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).