(5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one

C18H23FN2O3 — CID 97457639

IUPAC(5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one
SMILESCN1C(=O)CO[C@@H](C(=O)N2CCCCCC2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H23FN2O3/c1-20-15(22)12-24-17(16(20)13-6-8-14(19)9-7-13)18(23)21-10-4-2-3-5-11-21/h6-9,16-17H,2-5,10-12H2,1H3/t16-,17+/m0/s1
InChIKeyVNJBPARTKKIGCK-DLBZAZTESA-N
MW334.39 g/mol
LogP2.13
Rot. Bonds2

About (5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one

(5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one (PubChem CID 97457639) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is (5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one.

Molecular Properties

Compound Name(5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one
PubChem CID97457639
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name(5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one
SMILESCN1C(=O)CO[C@@H](C(=O)N2CCCCCC2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H23FN2O3/c1-20-15(22)12-24-17(16(20)13-6-8-14(19)9-7-13)18(23)21-10-4-2-3-5-11-21/h6-9,16-17H,2-5,10-12H2,1H3/t16-,17+/m0/s1
InChIKeyVNJBPARTKKIGCK-DLBZAZTESA-N
XLogP2.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,6S)-5-(4-fluorophenyl)-4-methyl-6-(pyrrolidine-1-carbonyl)morpholin-3-one
CID 97457645
(5R,6S)-4-methyl-5-(4-methylphenyl)-6-(piperidine-1-carbonyl)morpholin-3-one
CID 97457457
(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
(5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one
CID 97457467
(5R,6S)-5-(3-fluorophenyl)-4-methyl-6-(pyrrolidine-1-carbonyl)morpholin-3-one
CID 95740004
(2S,3R)-3-(4-fluorophenyl)-N,N,4-trimethyl-5-oxomorpholine-2-carboxamide
CID 97457525
(5S,6S)-4-methyl-6-(4-methylpiperazine-1-carbonyl)-5-phenylmorpholin-3-one
CID 95738127
(2R,3S)-N-cyclohexyl-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 97457540
(5R,6S)-5-(4-chlorophenyl)-4-methyl-6-(morpholine-4-carbonyl)morpholin-3-one
CID 95739584
(5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
CID 134710331
1-[4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carbonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 91953848

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one?
The IUPAC name of (5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one (CID 97457639) is (5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one.
What is the SMILES notation for (5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one?
The canonical SMILES for (5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one is CN1C(=O)CO[C@@H](C(=O)N2CCCCCC2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one?
The InChIKey is VNJBPARTKKIGCK-DLBZAZTESA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-20-15(22)12-24-17(16(20)13-6-8-14(19)9-7-13)18(23)21-10-4-2-3-5-11-21/h6-9,16-17H,2-5,10-12H2,1H3/t16-,17+/m0/s1.
What are the key properties of (5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one?
(5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one has a molecular weight of 334.39 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one is sourced from PubChem (CID 97457639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).