3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C21H24N2O4 — CID 126479475

IUPAC3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(NCC1CCCO1)C1C2C=CC3(CN(Cc4ccccc4)C(=O)C13)O2
InChIInChI=1S/C21H24N2O4/c24-19(22-11-15-7-4-10-26-15)17-16-8-9-21(27-16)13-23(20(25)18(17)21)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,15-18H,4,7,10-13H2,(H,22,24)
InChIKeyDISOIVCCZGKHQN-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.26
Rot. Bonds5

About 3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 126479475) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID126479475
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(NCC1CCCO1)C1C2C=CC3(CN(Cc4ccccc4)C(=O)C13)O2
InChIInChI=1S/C21H24N2O4/c24-19(22-11-15-7-4-10-26-15)17-16-8-9-21(27-16)13-23(20(25)18(17)21)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,15-18H,4,7,10-13H2,(H,22,24)
InChIKeyDISOIVCCZGKHQN-UHFFFAOYSA-N
XLogP1.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 163318856
methyl (1R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310349
(1R,7R)-4-oxo-3-(2-phenylethyl)-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176521270
ethyl (1R,5R,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100966764
(5R,6S,7S)-N-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 91654072
(1S,5R,6R,7R)-4-oxo-3-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504432
propyl (1S,5R,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 21174043
(3S)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 34747212
(5S,7R)-3-[(2-chlorophenyl)methyl]-N-cyclooctyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 87049821
(1R,5R,6R,7R)-N-[(2-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124867321
butyl (5S,6R,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 91654043
(1R,5R,6S,7R)-N-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99988170

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of 3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 126479475) is 3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for 3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for 3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(NCC1CCCO1)C1C2C=CC3(CN(Cc4ccccc4)C(=O)C13)O2.
What is the InChIKey of 3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is DISOIVCCZGKHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-19(22-11-15-7-4-10-26-15)17-16-8-9-21(27-16)13-23(20(25)18(17)21)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,15-18H,4,7,10-13H2,(H,22,24).
What are the key properties of 3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 126479475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).