acetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one

C20H29N3O5 — CID 154914076

IUPACacetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
SMILESCC(=O)O.Cc1ccccc1[C@@H]1[C@@H](C(=O)N2CCCNCC2)OCC(=O)N1C
InChIInChI=1S/C18H25N3O3.C2H4O2/c1-13-6-3-4-7-14(13)16-17(24-12-15(22)20(16)2)18(23)21-10-5-8-19-9-11-21;1-2(3)4/h3-4,6-7,16-17,19H,5,8-12H2,1-2H3;1H3,(H,3,4)/t16-,17+;/m1./s1
InChIKeyPDEOXATVBVDDAZ-PPPUBMIESA-N
MW391.47 g/mol
LogP0.81
Rot. Bonds2

About acetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one

acetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one (PubChem CID 154914076) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is acetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one.

Molecular Properties

Compound Nameacetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
PubChem CID154914076
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nameacetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
SMILESCC(=O)O.Cc1ccccc1[C@@H]1[C@@H](C(=O)N2CCCNCC2)OCC(=O)N1C
InChIInChI=1S/C18H25N3O3.C2H4O2/c1-13-6-3-4-7-14(13)16-17(24-12-15(22)20(16)2)18(23)21-10-5-8-19-9-11-21;1-2(3)4/h3-4,6-7,16-17,19H,5,8-12H2,1-2H3;1H3,(H,3,4)/t16-,17+;/m1./s1
InChIKeyPDEOXATVBVDDAZ-PPPUBMIESA-N
XLogP0.81
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze acetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one with MolForge

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Related Compounds

(5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
CID 134710331
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
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,6S)-4-methyl-6-(4-methylpiperazine-1-carbonyl)-5-phenylmorpholin-3-one
CID 95738127
1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone
CID 119417577
(5R,6S)-4-methyl-5-(4-methylphenyl)-6-(piperidine-1-carbonyl)morpholin-3-one
CID 97457457
(5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one
CID 97457639
(5R,6S)-4-methyl-6-[(3R)-3-methylpiperidine-1-carbonyl]-5-phenylmorpholin-3-one
CID 98768939
(2S,3R)-N-(cyclobutylmethyl)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide
CID 134698510

Frequently Asked Questions

What is the IUPAC name of acetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one?
The IUPAC name of acetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one (CID 154914076) is acetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one.
What is the SMILES notation for acetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one?
The canonical SMILES for acetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one is CC(=O)O.Cc1ccccc1[C@@H]1[C@@H](C(=O)N2CCCNCC2)OCC(=O)N1C.
What is the InChIKey of acetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one?
The InChIKey is PDEOXATVBVDDAZ-PPPUBMIESA-N. The full InChI is InChI=1S/C18H25N3O3.C2H4O2/c1-13-6-3-4-7-14(13)16-17(24-12-15(22)20(16)2)18(23)21-10-5-8-19-9-11-21;1-2(3)4/h3-4,6-7,16-17,19H,5,8-12H2,1-2H3;1H3,(H,3,4)/t16-,17+;/m1./s1.
What are the key properties of acetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one?
acetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one has a molecular weight of 391.47 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one is sourced from PubChem (CID 154914076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).