2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one

C20H16N2O2 — CID 88912869

IUPAC2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one
SMILESCC1=NOC(CN2C(=O)c3ccccc3C#Cc3ccccc32)C1
InChIInChI=1S/C20H16N2O2/c1-14-12-17(24-21-14)13-22-19-9-5-3-7-16(19)11-10-15-6-2-4-8-18(15)20(22)23/h2-9,17H,12-13H2,1H3
InChIKeyPTUDTXMSONWDHB-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.21
Rot. Bonds2

About 2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one

2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one (PubChem CID 88912869) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one.

Molecular Properties

Compound Name2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one
PubChem CID88912869
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one
SMILESCC1=NOC(CN2C(=O)c3ccccc3C#Cc3ccccc32)C1
InChIInChI=1S/C20H16N2O2/c1-14-12-17(24-21-14)13-22-19-9-5-3-7-16(19)11-10-15-6-2-4-8-18(15)20(22)23/h2-9,17H,12-13H2,1H3
InChIKeyPTUDTXMSONWDHB-UHFFFAOYSA-N
XLogP3.21
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one?
The IUPAC name of 2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one (CID 88912869) is 2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one.
What is the SMILES notation for 2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one?
The canonical SMILES for 2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one is CC1=NOC(CN2C(=O)c3ccccc3C#Cc3ccccc32)C1.
What is the InChIKey of 2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one?
The InChIKey is PTUDTXMSONWDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-14-12-17(24-21-14)13-22-19-9-5-3-7-16(19)11-10-15-6-2-4-8-18(15)20(22)23/h2-9,17H,12-13H2,1H3.
What are the key properties of 2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one?
2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one has a molecular weight of 316.36 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one is sourced from PubChem (CID 88912869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).