5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione

C14H25N3O3 — CID 155163343

IUPAC5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione
SMILES[H]/N=C1\NC(=O)CCCCCCCC(C)OC(=O)CN1C([2H])([2H])[2H]
InChIInChI=1S/C14H25N3O3/c1-11-8-6-4-3-5-7-9-12(18)16-14(15)17(2)10-13(19)20-11/h11H,3-10H2,1-2H3,(H2,15,16,18)/i2D3
InChIKeyGOJICNYKOOZSCN-BMSJAHLVSA-N
MW286.39 g/mol
LogP1.65
Rot. Bonds1

About 5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione

5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione (PubChem CID 155163343) has the molecular formula C14H25N3O3 and a molecular weight of 286.39 g/mol. Its IUPAC name is 5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione.

Molecular Properties

Compound Name5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione
PubChem CID155163343
Molecular FormulaC14H25N3O3
Molecular Weight286.39 g/mol
Exact Mass286.21
IUPAC Name5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione
SMILES[H]/N=C1\NC(=O)CCCCCCCC(C)OC(=O)CN1C([2H])([2H])[2H]
InChIInChI=1S/C14H25N3O3/c1-11-8-6-4-3-5-7-9-12(18)16-14(15)17(2)10-13(19)20-11/h11H,3-10H2,1-2H3,(H2,15,16,18)/i2D3
InChIKeyGOJICNYKOOZSCN-BMSJAHLVSA-N
XLogP1.65
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione
CID 155759984
bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione)
CID 165036993
(17R)-5-imino-4,17-dimethyl-1-oxa-4,6-diazacycloheptadecane-2,7-dione;hydrochloride
CID 155163465
17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione
CID 155760101
5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione
CID 155163409
5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione
CID 155163387
10-imino-9-methyl-6-oxa-9,11-diazaspiro[4.16]henicosane-7,12-dione
CID 155759890
5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione
CID 142602224
10-imino-9-methyl-2,6-dioxa-9,11-diazaspiro[4.16]henicosane-7,12-dione
CID 147085463
tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate
CID 172736870
(15S)-15-methyl-oxacyclopentadecan-2-one
CID 86278289
(16R)-16-methyl-oxacyclohexadecan-2-one
CID 10978020

Frequently Asked Questions

What is the IUPAC name of 5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione?
The IUPAC name of 5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione (CID 155163343) is 5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione.
What is the SMILES notation for 5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione?
The canonical SMILES for 5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione is [H]/N=C1\NC(=O)CCCCCCCC(C)OC(=O)CN1C([2H])([2H])[2H].
What is the InChIKey of 5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione?
The InChIKey is GOJICNYKOOZSCN-BMSJAHLVSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-11-8-6-4-3-5-7-9-12(18)16-14(15)17(2)10-13(19)20-11/h11H,3-10H2,1-2H3,(H2,15,16,18)/i2D3.
What are the key properties of 5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione?
5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione has a molecular weight of 286.39 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione is sourced from PubChem (CID 155163343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).