(4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one

C28H36FN3O2 — CID 129457428

IUPAC(4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
SMILESO=C1C[C@H](c2ccccc2)[C@H]2[C@@H](NCCN3CCOCC3)CCC[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C28H36FN3O2/c29-23-11-9-21(10-12-23)20-32-26-8-4-7-25(30-13-14-31-15-17-34-18-16-31)28(26)24(19-27(32)33)22-5-2-1-3-6-22/h1-3,5-6,9-12,24-26,28,30H,4,7-8,13-20H2/t24-,25+,26-,28+/m1/s1
InChIKeyPLZMITRCNZLLDV-ASUDMDKOSA-N
MW465.61 g/mol
LogP3.80
Rot. Bonds7

About (4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one

(4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one (PubChem CID 129457428) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is (4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one.

Molecular Properties

Compound Name(4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
PubChem CID129457428
Molecular FormulaC28H36FN3O2
Molecular Weight465.61 g/mol
Exact Mass465.28
IUPAC Name(4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
SMILESO=C1C[C@H](c2ccccc2)[C@H]2[C@@H](NCCN3CCOCC3)CCC[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C28H36FN3O2/c29-23-11-9-21(10-12-23)20-32-26-8-4-7-25(30-13-14-31-15-17-34-18-16-31)28(26)24(19-27(32)33)22-5-2-1-3-6-22/h1-3,5-6,9-12,24-26,28,30H,4,7-8,13-20H2/t24-,25+,26-,28+/m1/s1
InChIKeyPLZMITRCNZLLDV-ASUDMDKOSA-N
XLogP3.80
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The IUPAC name of (4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one (CID 129457428) is (4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one.
What is the SMILES notation for (4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The canonical SMILES for (4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one is O=C1C[C@H](c2ccccc2)[C@H]2[C@@H](NCCN3CCOCC3)CCC[C@H]2N1Cc1ccc(F)cc1.
What is the InChIKey of (4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The InChIKey is PLZMITRCNZLLDV-ASUDMDKOSA-N. The full InChI is InChI=1S/C28H36FN3O2/c29-23-11-9-21(10-12-23)20-32-26-8-4-7-25(30-13-14-31-15-17-34-18-16-31)28(26)24(19-27(32)33)22-5-2-1-3-6-22/h1-3,5-6,9-12,24-26,28,30H,4,7-8,13-20H2/t24-,25+,26-,28+/m1/s1.
What are the key properties of (4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
(4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one has a molecular weight of 465.61 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5S,8aR)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethylamino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one is sourced from PubChem (CID 129457428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).