N-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide

C26H25N3O3 — CID 15992296

IUPACN-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide
SMILESCCc1ccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccccc34)c2)cc1
InChIInChI=1S/C26H25N3O3/c1-3-17-11-13-19(14-12-17)27-24(30)18-7-6-8-20(15-18)29-25(31)28-22-16-26(29,2)32-23-10-5-4-9-21(22)23/h4-15,22H,3,16H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyCBPPRVWHXQWPIQ-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.27
Rot. Bonds4

About N-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide

N-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide (PubChem CID 15992296) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide
PubChem CID15992296
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC NameN-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide
SMILESCCc1ccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccccc34)c2)cc1
InChIInChI=1S/C26H25N3O3/c1-3-17-11-13-19(14-12-17)27-24(30)18-7-6-8-20(15-18)29-25(31)28-22-16-26(29,2)32-23-10-5-4-9-21(22)23/h4-15,22H,3,16H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyCBPPRVWHXQWPIQ-UHFFFAOYSA-N
XLogP5.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide?
The IUPAC name of N-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide (CID 15992296) is N-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide.
What is the SMILES notation for N-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide?
The canonical SMILES for N-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide is CCc1ccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccccc34)c2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide?
The InChIKey is CBPPRVWHXQWPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-3-17-11-13-19(14-12-17)27-24(30)18-7-6-8-20(15-18)29-25(31)28-22-16-26(29,2)32-23-10-5-4-9-21(22)23/h4-15,22H,3,16H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of N-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide?
N-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide has a molecular weight of 427.50 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide is sourced from PubChem (CID 15992296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).