benzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate

C24H31N3O5 — CID 155760058

IUPACbenzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate
SMILES[2H]C([2H])([2H])N1CC(=O)OC2(CCC/C=C/CCCC(=O)N/C1=N/C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C24H31N3O5/c1-27-17-21(29)32-24(15-16-24)14-10-5-3-2-4-9-13-20(28)25-22(27)26-23(30)31-18-19-11-7-6-8-12-19/h2-3,6-8,11-12H,4-5,9-10,13-18H2,1H3,(H,25,26,28,30)/b3-2+/i1D3
InChIKeyYEWWWAYHQNDQAN-SMQGVBCRSA-N
MW444.55 g/mol
LogP3.71
Rot. Bonds3

About benzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate

benzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate (PubChem CID 155760058) has the molecular formula C24H31N3O5 and a molecular weight of 444.55 g/mol. Its IUPAC name is benzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate
PubChem CID155760058
Molecular FormulaC24H31N3O5
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC Namebenzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate
SMILES[2H]C([2H])([2H])N1CC(=O)OC2(CCC/C=C/CCCC(=O)N/C1=N/C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C24H31N3O5/c1-27-17-21(29)32-24(15-16-24)14-10-5-3-2-4-9-13-20(28)25-22(27)26-23(30)31-18-19-11-7-6-8-12-19/h2-3,6-8,11-12H,4-5,9-10,13-18H2,1H3,(H,25,26,28,30)/b3-2+/i1D3
InChIKeyYEWWWAYHQNDQAN-SMQGVBCRSA-N
XLogP3.71
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate
CID 155759987
benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate
CID 155760079
benzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione
CID 165004061
benzyl N-[(11E)-14-butyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate;14-butyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradecane-2,7-dione;ethyne;methane
CID 165023931
benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten
CID 158375750
tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate
CID 155759956
tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate
CID 156632454
benzyl 2-oxo-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 165343304
benzyl carbamate;piperidine-2,6-dione
CID 174491425
benzyl N-[(18E)-7,12-dioxo-9-(trideuteriomethyl)-6-oxa-9,11-diazaspiro[4.16]henicos-18-en-10-ylidene]carbamate;benzyl N-[methylsulfanyl-(oct-7-enoylamino)methylidene]carbamate;4-bromobut-1-ene;1-but-3-enylcyclopentan-1-ol;(1-but-3-enylcyclopentyl) 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate;(1-but-3-enylcyclopentyl) 2-[(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)-(trideuteriomethyl)amino]acetate;(1-but-3-enylcyclopentyl) 2-(trideuteriomethylamino)acetate;cyclopentanone;formic acid;10-imino-9-(trideuteriomethyl)-6-oxa-9,11-diazaspiro[4.16]henicosane-7,12-dione;methane;2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetic acid;oxolane;tungsten
CID 165023701
benzyl N-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamate
CID 139248273
1-phenylmethoxycyclohex-2-ene-1-carboxylic acid
CID 150519089

Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate?
The IUPAC name of benzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate (CID 155760058) is benzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate.
What is the SMILES notation for benzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate?
The canonical SMILES for benzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate is [2H]C([2H])([2H])N1CC(=O)OC2(CCC/C=C/CCCC(=O)N/C1=N/C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate?
The InChIKey is YEWWWAYHQNDQAN-SMQGVBCRSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-27-17-21(29)32-24(15-16-24)14-10-5-3-2-4-9-13-20(28)25-22(27)26-23(30)31-18-19-11-7-6-8-12-19/h2-3,6-8,11-12H,4-5,9-10,13-18H2,1H3,(H,25,26,28,30)/b3-2+/i1D3.
What are the key properties of benzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate?
benzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate has a molecular weight of 444.55 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate is sourced from PubChem (CID 155760058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).