5-methyl-7-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C24H26N2O2 — CID 4967062

IUPAC5-methyl-7-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESC=CCOc1ccc(C2N3CC4(C)CN2CC(c2ccccc2)(C3)C4=O)cc1
InChIInChI=1S/C24H26N2O2/c1-3-13-28-20-11-9-18(10-12-20)21-25-14-23(2)15-26(21)17-24(16-25,22(23)27)19-7-5-4-6-8-19/h3-12,21H,1,13-17H2,2H3
InChIKeyRHYSMJFJDJUULR-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.41
Rot. Bonds5

About 5-methyl-7-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

5-methyl-7-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 4967062) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 5-methyl-7-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name5-methyl-7-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID4967062
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name5-methyl-7-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESC=CCOc1ccc(C2N3CC4(C)CN2CC(c2ccccc2)(C3)C4=O)cc1
InChIInChI=1S/C24H26N2O2/c1-3-13-28-20-11-9-18(10-12-20)21-25-14-23(2)15-26(21)17-24(16-25,22(23)27)19-7-5-4-6-8-19/h3-12,21H,1,13-17H2,2H3
InChIKeyRHYSMJFJDJUULR-UHFFFAOYSA-N
XLogP3.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 5-methyl-7-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 4967062) is 5-methyl-7-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 5-methyl-7-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 5-methyl-7-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is C=CCOc1ccc(C2N3CC4(C)CN2CC(c2ccccc2)(C3)C4=O)cc1.
What is the InChIKey of 5-methyl-7-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is RHYSMJFJDJUULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-3-13-28-20-11-9-18(10-12-20)21-25-14-23(2)15-26(21)17-24(16-25,22(23)27)19-7-5-4-6-8-19/h3-12,21H,1,13-17H2,2H3.
What are the key properties of 5-methyl-7-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
5-methyl-7-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 374.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 4967062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).