(5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one

C17H22FN3O5S — CID 97457467

IUPAC(5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one
SMILESCN1C(=O)CO[C@@H](C(=O)N2CCN(S(C)(=O)=O)CC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H22FN3O5S/c1-19-14(22)11-26-16(15(19)12-3-5-13(18)6-4-12)17(23)20-7-9-21(10-8-20)27(2,24)25/h3-6,15-16H,7-11H2,1-2H3/t15-,16-/m1/s1
InChIKeyMKFPHPCCPWZWFH-HZPDHXFCSA-N
MW399.44 g/mol
LogP-0.17
Rot. Bonds3

About (5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one

(5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one (PubChem CID 97457467) has the molecular formula C17H22FN3O5S and a molecular weight of 399.44 g/mol. Its IUPAC name is (5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one.

Molecular Properties

Compound Name(5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one
PubChem CID97457467
Molecular FormulaC17H22FN3O5S
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC Name(5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one
SMILESCN1C(=O)CO[C@@H](C(=O)N2CCN(S(C)(=O)=O)CC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H22FN3O5S/c1-19-14(22)11-26-16(15(19)12-3-5-13(18)6-4-12)17(23)20-7-9-21(10-8-20)27(2,24)25/h3-6,15-16H,7-11H2,1-2H3/t15-,16-/m1/s1
InChIKeyMKFPHPCCPWZWFH-HZPDHXFCSA-N
XLogP-0.17
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,6S)-5-(4-fluorophenyl)-4-methyl-6-(pyrrolidine-1-carbonyl)morpholin-3-one
CID 97457645
(5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one
CID 97457639
(5R,6S)-5-(4-fluorophenyl)-4-methyl-6-[(3R)-3-methylpiperidine-1-carbonyl]morpholin-3-one
CID 98881799
(5S,6S)-5-(4-fluorophenyl)-4-methyl-6-[(3R)-3-methylpiperidine-1-carbonyl]morpholin-3-one
CID 97457634
(5S,6S)-4-methyl-6-(4-methylpiperazine-1-carbonyl)-5-phenylmorpholin-3-one
CID 95738127
(2S,3R)-3-(4-fluorophenyl)-N,N,4-trimethyl-5-oxomorpholine-2-carboxamide
CID 97457525
(5R,6S)-4-methyl-5-(4-methylphenyl)-6-(piperidine-1-carbonyl)morpholin-3-one
CID 97457457
(5R,6S)-5-(3-fluorophenyl)-4-methyl-6-(pyrrolidine-1-carbonyl)morpholin-3-one
CID 95740004
(5R,6S)-5-(4-chlorophenyl)-4-methyl-6-(morpholine-4-carbonyl)morpholin-3-one
CID 95739584
(5S,6R)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-5-phenylmorpholin-3-one
CID 95738132
(2R,3R)-N-(4-fluorophenyl)-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide
CID 97457319
(2S,3R)-3-(4-fluorophenyl)-4-methyl-N-(1,2-oxazol-3-yl)-5-oxomorpholine-2-carboxamide
CID 97457632

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one?
The IUPAC name of (5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one (CID 97457467) is (5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one.
What is the SMILES notation for (5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one?
The canonical SMILES for (5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one is CN1C(=O)CO[C@@H](C(=O)N2CCN(S(C)(=O)=O)CC2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one?
The InChIKey is MKFPHPCCPWZWFH-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H22FN3O5S/c1-19-14(22)11-26-16(15(19)12-3-5-13(18)6-4-12)17(23)20-7-9-21(10-8-20)27(2,24)25/h3-6,15-16H,7-11H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one?
(5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one has a molecular weight of 399.44 g/mol, XLogP of -0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one is sourced from PubChem (CID 97457467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).