(3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione

C16H20N2O3 — CID 139584922

IUPAC(3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)C(=O)N(C)C1=O
InChIInChI=1S/C16H20N2O3/c1-10(2)13-16(21)18(3)15(20)12(14(19)17-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3,(H,17,19)/t12-,13-/m0/s1
InChIKeyUPLLAHJXKAOMHF-STQMWFEESA-N
MW288.35 g/mol
LogP0.98
Rot. Bonds3

About (3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione

(3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione (PubChem CID 139584922) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione.

Molecular Properties

Compound Name(3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione
PubChem CID139584922
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)C(=O)N(C)C1=O
InChIInChI=1S/C16H20N2O3/c1-10(2)13-16(21)18(3)15(20)12(14(19)17-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3,(H,17,19)/t12-,13-/m0/s1
InChIKeyUPLLAHJXKAOMHF-STQMWFEESA-N
XLogP0.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R,6S,9S,12S,15R)-12-benzyl-1-methyl-6,9,15-tris(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 102076216
6-methyl-1-(1-phenylpropan-2-yl)-3-propan-2-ylpiperazine-2,5-dione
CID 64970537
3-benzyl-1-methyl-3H-indol-2-one
CID 11207126
(3S,6S,9S,12S,15S)-9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 56837417
(3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52949314
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
(3R,6R,9R,12R,15R)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11353895
(3S,6S,9S,12S,15S)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11444787
(3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 155533576
1-(1-phenylpropan-2-yl)-3-propan-2-ylpiperazine-2,5-dione
CID 64970610
5-benzyl-1-propyl-1,3-diazinane-2,4,6-trione
CID 91699920
(3R,6R,9R,12R,15R)-3-benzyl-1,7-dimethyl-6,12-bis(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25016987

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione?
The IUPAC name of (3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione (CID 139584922) is (3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione.
What is the SMILES notation for (3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione?
The canonical SMILES for (3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)C(=O)N(C)C1=O.
What is the InChIKey of (3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione?
The InChIKey is UPLLAHJXKAOMHF-STQMWFEESA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)13-16(21)18(3)15(20)12(14(19)17-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3,(H,17,19)/t12-,13-/m0/s1.
What are the key properties of (3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione?
(3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione has a molecular weight of 288.35 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione is sourced from PubChem (CID 139584922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).