(4S,6R)-6-[2-[2-(diethylamino)-4-(4-fluorophenyl)quinolin-3-yl]ethyl]-4-hydroxyoxan-2-one

C26H29FN2O3 — CID 54355528

IUPAC(4S,6R)-6-[2-[2-(diethylamino)-4-(4-fluorophenyl)quinolin-3-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCCN(CC)c1nc2ccccc2c(-c2ccc(F)cc2)c1CC[C@@H]1C[C@H](O)CC(=O)O1
InChIInChI=1S/C26H29FN2O3/c1-3-29(4-2)26-22(14-13-20-15-19(30)16-24(31)32-20)25(17-9-11-18(27)12-10-17)21-7-5-6-8-23(21)28-26/h5-12,19-20,30H,3-4,13-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyUIVPUOOZIWZFBR-VQTJNVASSA-N
MW436.53 g/mol
LogP4.89
Rot. Bonds7

About (4S,6R)-6-[2-[2-(diethylamino)-4-(4-fluorophenyl)quinolin-3-yl]ethyl]-4-hydroxyoxan-2-one

(4S,6R)-6-[2-[2-(diethylamino)-4-(4-fluorophenyl)quinolin-3-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 54355528) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is (4S,6R)-6-[2-[2-(diethylamino)-4-(4-fluorophenyl)quinolin-3-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6R)-6-[2-[2-(diethylamino)-4-(4-fluorophenyl)quinolin-3-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID54355528
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name(4S,6R)-6-[2-[2-(diethylamino)-4-(4-fluorophenyl)quinolin-3-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCCN(CC)c1nc2ccccc2c(-c2ccc(F)cc2)c1CC[C@@H]1C[C@H](O)CC(=O)O1
InChIInChI=1S/C26H29FN2O3/c1-3-29(4-2)26-22(14-13-20-15-19(30)16-24(31)32-20)25(17-9-11-18(27)12-10-17)21-7-5-6-8-23(21)28-26/h5-12,19-20,30H,3-4,13-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyUIVPUOOZIWZFBR-VQTJNVASSA-N
XLogP4.89
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[2-[2-(diethylamino)-4-(4-fluorophenyl)quinolin-3-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6R)-6-[2-[2-(diethylamino)-4-(4-fluorophenyl)quinolin-3-yl]ethyl]-4-hydroxyoxan-2-one (CID 54355528) is (4S,6R)-6-[2-[2-(diethylamino)-4-(4-fluorophenyl)quinolin-3-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6R)-6-[2-[2-(diethylamino)-4-(4-fluorophenyl)quinolin-3-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6R)-6-[2-[2-(diethylamino)-4-(4-fluorophenyl)quinolin-3-yl]ethyl]-4-hydroxyoxan-2-one is CCN(CC)c1nc2ccccc2c(-c2ccc(F)cc2)c1CC[C@@H]1C[C@H](O)CC(=O)O1.
What is the InChIKey of (4S,6R)-6-[2-[2-(diethylamino)-4-(4-fluorophenyl)quinolin-3-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is UIVPUOOZIWZFBR-VQTJNVASSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-3-29(4-2)26-22(14-13-20-15-19(30)16-24(31)32-20)25(17-9-11-18(27)12-10-17)21-7-5-6-8-23(21)28-26/h5-12,19-20,30H,3-4,13-16H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (4S,6R)-6-[2-[2-(diethylamino)-4-(4-fluorophenyl)quinolin-3-yl]ethyl]-4-hydroxyoxan-2-one?
(4S,6R)-6-[2-[2-(diethylamino)-4-(4-fluorophenyl)quinolin-3-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 436.53 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[2-[2-(diethylamino)-4-(4-fluorophenyl)quinolin-3-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 54355528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).