(3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C20H25FN2O — CID 135116195

IUPAC(3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3cc(C)c4ccc(F)cc4n3)C[C@@H]21
InChIInChI=1S/C20H25FN2O/c1-3-20(24)8-4-5-14-11-23(12-17(14)20)19-9-13(2)16-7-6-15(21)10-18(16)22-19/h6-7,9-10,14,17,24H,3-5,8,11-12H2,1-2H3/t14-,17+,20-/m1/s1
InChIKeyOCFBQEGEMOMOHM-CFLQYTFWSA-N
MW328.43 g/mol
LogP4.06
Rot. Bonds2

About (3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 135116195) has the molecular formula C20H25FN2O and a molecular weight of 328.43 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID135116195
Molecular FormulaC20H25FN2O
Molecular Weight328.43 g/mol
Exact Mass328.20
IUPAC Name(3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3cc(C)c4ccc(F)cc4n3)C[C@@H]21
InChIInChI=1S/C20H25FN2O/c1-3-20(24)8-4-5-14-11-23(12-17(14)20)19-9-13(2)16-7-6-15(21)10-18(16)22-19/h6-7,9-10,14,17,24H,3-5,8,11-12H2,1-2H3/t14-,17+,20-/m1/s1
InChIKeyOCFBQEGEMOMOHM-CFLQYTFWSA-N
XLogP4.06
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 135116195) is (3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CC[C@@]1(O)CCC[C@@H]2CN(c3cc(C)c4ccc(F)cc4n3)C[C@@H]21.
What is the InChIKey of (3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is OCFBQEGEMOMOHM-CFLQYTFWSA-N. The full InChI is InChI=1S/C20H25FN2O/c1-3-20(24)8-4-5-14-11-23(12-17(14)20)19-9-13(2)16-7-6-15(21)10-18(16)22-19/h6-7,9-10,14,17,24H,3-5,8,11-12H2,1-2H3/t14-,17+,20-/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 328.43 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 135116195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).