(5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one

C23H26FN3O3 — CID 95739747

IUPAC(5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one
SMILESCN1C(=O)CO[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1ccccc1F
InChIInChI=1S/C23H26FN3O3/c1-25-20(28)16-30-22(21(25)18-9-5-6-10-19(18)24)23(29)27-13-11-26(12-14-27)15-17-7-3-2-4-8-17/h2-10,21-22H,11-16H2,1H3/t21-,22-/m1/s1
InChIKeyQYMAVTHQKWVFJF-FGZHOGPDSA-N
MW411.48 g/mol
LogP2.07
Rot. Bonds4

About (5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one

(5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one (PubChem CID 95739747) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is (5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one.

Molecular Properties

Compound Name(5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one
PubChem CID95739747
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name(5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one
SMILESCN1C(=O)CO[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1ccccc1F
InChIInChI=1S/C23H26FN3O3/c1-25-20(28)16-30-22(21(25)18-9-5-6-10-19(18)24)23(29)27-13-11-26(12-14-27)15-17-7-3-2-4-8-17/h2-10,21-22H,11-16H2,1H3/t21-,22-/m1/s1
InChIKeyQYMAVTHQKWVFJF-FGZHOGPDSA-N
XLogP2.07
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,6R)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-5-phenylmorpholin-3-one
CID 95738132
(2S,3S)-3-(2-fluorophenyl)-4-methyl-5-oxo-N-propan-2-ylmorpholine-2-carboxamide
CID 95739787
(5S,6S)-4-methyl-6-(4-methylpiperazine-1-carbonyl)-5-phenylmorpholin-3-one
CID 95738127
(5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
CID 134710331
(2S,3R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-4-methyl-5-oxomorpholine-2-carboxamide
CID 95739769
(2S,3S)-3-(2-fluorophenyl)-4-methyl-N-(2-morpholin-4-ylethyl)-5-oxomorpholine-2-carboxamide
CID 95739849
(2R,3S)-3-(2-fluorophenyl)-4-methyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-2-carboxamide
CID 95739760
(5R,6S)-6-[4-(hydroxymethyl)-4-methylpiperidine-1-carbonyl]-4-methyl-5-(2-methylphenyl)morpholin-3-one
CID 134698034
5-(4-benzylpiperazine-1-carbonyl)-1-methylpyrrolidin-2-one
CID 110687274
(5R,6S)-6-(4-benzylpiperazine-1-carbonyl)-5-phenylmorpholin-3-one
CID 134701048
(2R,3R)-N-cyclohexyl-3-(2-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 95739795
3-(2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-4-methyl-5-oxomorpholine-2-carboxamide
CID 91954385

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one?
The IUPAC name of (5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one (CID 95739747) is (5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one.
What is the SMILES notation for (5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one?
The canonical SMILES for (5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one is CN1C(=O)CO[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1ccccc1F.
What is the InChIKey of (5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one?
The InChIKey is QYMAVTHQKWVFJF-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-25-20(28)16-30-22(21(25)18-9-5-6-10-19(18)24)23(29)27-13-11-26(12-14-27)15-17-7-3-2-4-8-17/h2-10,21-22H,11-16H2,1H3/t21-,22-/m1/s1.
What are the key properties of (5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one?
(5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one has a molecular weight of 411.48 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one is sourced from PubChem (CID 95739747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).