N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide

C27H27N3O4 — CID 46507602

About N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide

N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide (PubChem CID 46507602) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide.

Molecular Properties

• Compound Name: N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide
• PubChem CID: 46507602
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide
• SMILES: CCc1cccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3c(OC)cccc34)c2)c1
• InChI: InChI=1S/C27H27N3O4/c1-4-17-8-5-10-19(14-17)28-25(31)18-9-6-11-20(15-18)30-26(32)29-22-16-27(30,2)34-24-21(22)12-7-13-23(24)33-3/h5-15,22H,4,16H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: FDOGSQZHPVDGQN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide?

The IUPAC name of N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide (CID 46507602) is N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide.

What is the SMILES notation for N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide?

The canonical SMILES for N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide is CCc1cccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3c(OC)cccc34)c2)c1.

What is the InChIKey of N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide?

The InChIKey is FDOGSQZHPVDGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-4-17-8-5-10-19(14-17)28-25(31)18-9-6-11-20(15-18)30-26(32)29-22-16-27(30,2)34-24-21(22)12-7-13-23(24)33-3/h5-15,22H,4,16H2,1-3H3,(H,28,31)(H,29,32).

What are the key properties of N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide?

N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide has a molecular weight of 457.53 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide is sourced from PubChem (CID 46507602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).