(4S,4aS,5S,8aR)-1-benzyl-5-(3-fluoroanilino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one

C28H29FN2O — CID 175660238

IUPAC(4S,4aS,5S,8aR)-1-benzyl-5-(3-fluoroanilino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
SMILESO=C1C[C@H](c2ccccc2)[C@H]2[C@@H](Nc3cccc(F)c3)CCC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C28H29FN2O/c29-22-13-7-14-23(17-22)30-25-15-8-16-26-28(25)24(21-11-5-2-6-12-21)18-27(32)31(26)19-20-9-3-1-4-10-20/h1-7,9-14,17,24-26,28,30H,8,15-16,18-19H2/t24-,25+,26-,28+/m1/s1
InChIKeyUAVJUVHKDOMQRA-ASUDMDKOSA-N
MW428.55 g/mol
LogP5.99
Rot. Bonds5

About (4S,4aS,5S,8aR)-1-benzyl-5-(3-fluoroanilino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one

(4S,4aS,5S,8aR)-1-benzyl-5-(3-fluoroanilino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one (PubChem CID 175660238) has the molecular formula C28H29FN2O and a molecular weight of 428.55 g/mol. Its IUPAC name is (4S,4aS,5S,8aR)-1-benzyl-5-(3-fluoroanilino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one.

Molecular Properties

Compound Name(4S,4aS,5S,8aR)-1-benzyl-5-(3-fluoroanilino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
PubChem CID175660238
Molecular FormulaC28H29FN2O
Molecular Weight428.55 g/mol
Exact Mass428.23
IUPAC Name(4S,4aS,5S,8aR)-1-benzyl-5-(3-fluoroanilino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
SMILESO=C1C[C@H](c2ccccc2)[C@H]2[C@@H](Nc3cccc(F)c3)CCC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C28H29FN2O/c29-22-13-7-14-23(17-22)30-25-15-8-16-26-28(25)24(21-11-5-2-6-12-21)18-27(32)31(26)19-20-9-3-1-4-10-20/h1-7,9-14,17,24-26,28,30H,8,15-16,18-19H2/t24-,25+,26-,28+/m1/s1
InChIKeyUAVJUVHKDOMQRA-ASUDMDKOSA-N
XLogP5.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5S,8aR)-1-benzyl-5-(3-fluoroanilino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The IUPAC name of (4S,4aS,5S,8aR)-1-benzyl-5-(3-fluoroanilino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one (CID 175660238) is (4S,4aS,5S,8aR)-1-benzyl-5-(3-fluoroanilino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one.
What is the SMILES notation for (4S,4aS,5S,8aR)-1-benzyl-5-(3-fluoroanilino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The canonical SMILES for (4S,4aS,5S,8aR)-1-benzyl-5-(3-fluoroanilino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one is O=C1C[C@H](c2ccccc2)[C@H]2[C@@H](Nc3cccc(F)c3)CCC[C@H]2N1Cc1ccccc1.
What is the InChIKey of (4S,4aS,5S,8aR)-1-benzyl-5-(3-fluoroanilino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The InChIKey is UAVJUVHKDOMQRA-ASUDMDKOSA-N. The full InChI is InChI=1S/C28H29FN2O/c29-22-13-7-14-23(17-22)30-25-15-8-16-26-28(25)24(21-11-5-2-6-12-21)18-27(32)31(26)19-20-9-3-1-4-10-20/h1-7,9-14,17,24-26,28,30H,8,15-16,18-19H2/t24-,25+,26-,28+/m1/s1.
What are the key properties of (4S,4aS,5S,8aR)-1-benzyl-5-(3-fluoroanilino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
(4S,4aS,5S,8aR)-1-benzyl-5-(3-fluoroanilino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one has a molecular weight of 428.55 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5S,8aR)-1-benzyl-5-(3-fluoroanilino)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one is sourced from PubChem (CID 175660238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).