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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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