(5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one

C19H26N2O3 — CID 134710331

IUPAC(5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
SMILESCc1ccccc1[C@@H]1[C@@H](C(=O)N2CCCCCC2)OCC(=O)N1C
InChIInChI=1S/C19H26N2O3/c1-14-9-5-6-10-15(14)17-18(24-13-16(22)20(17)2)19(23)21-11-7-3-4-8-12-21/h5-6,9-10,17-18H,3-4,7-8,11-13H2,1-2H3/t17-,18+/m1/s1
InChIKeyRJXDHNXGYHOIPB-MSOLQXFVSA-N
MW330.43 g/mol
LogP2.30
Rot. Bonds2

About (5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one

(5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one (PubChem CID 134710331) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one.

Molecular Properties

Compound Name(5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
PubChem CID134710331
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
SMILESCc1ccccc1[C@@H]1[C@@H](C(=O)N2CCCCCC2)OCC(=O)N1C
InChIInChI=1S/C19H26N2O3/c1-14-9-5-6-10-15(14)17-18(24-13-16(22)20(17)2)19(23)21-11-7-3-4-8-12-21/h5-6,9-10,17-18H,3-4,7-8,11-13H2,1-2H3/t17-,18+/m1/s1
InChIKeyRJXDHNXGYHOIPB-MSOLQXFVSA-N
XLogP2.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

acetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
CID 154914076
acetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
CID 154913234
(5R,6S)-6-[4-(hydroxymethyl)-4-methylpiperidine-1-carbonyl]-4-methyl-5-(2-methylphenyl)morpholin-3-one
CID 134698034
4-methyl-1-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]piperidine-4-carboxamide
CID 134703529
(5R,6S)-4-methyl-6-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-5-(2-methylphenyl)morpholin-3-one
CID 134714584
(5R,6S)-4-methyl-5-(4-methylphenyl)-6-(piperidine-1-carbonyl)morpholin-3-one
CID 97457457
methyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 162633244
(5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one
CID 97457639
(5S,6S)-5-(4-fluorophenyl)-4-methyl-6-(pyrrolidine-1-carbonyl)morpholin-3-one
CID 97457645
(5S,6S)-4-methyl-6-(4-methylpiperazine-1-carbonyl)-5-phenylmorpholin-3-one
CID 95738127
(5R,6S)-5-(3-fluorophenyl)-4-methyl-6-(pyrrolidine-1-carbonyl)morpholin-3-one
CID 95740004
(2S,3R)-N-(cyclobutylmethyl)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide
CID 134698510

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one?
The IUPAC name of (5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one (CID 134710331) is (5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one.
What is the SMILES notation for (5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one?
The canonical SMILES for (5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one is Cc1ccccc1[C@@H]1[C@@H](C(=O)N2CCCCCC2)OCC(=O)N1C.
What is the InChIKey of (5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one?
The InChIKey is RJXDHNXGYHOIPB-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-14-9-5-6-10-15(14)17-18(24-13-16(22)20(17)2)19(23)21-11-7-3-4-8-12-21/h5-6,9-10,17-18H,3-4,7-8,11-13H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one?
(5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one has a molecular weight of 330.43 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one is sourced from PubChem (CID 134710331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).