9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C28H25N3O2 — CID 162798521

About 9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 162798521) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

• Compound Name: 9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
• PubChem CID: 162798521
• Molecular Formula: C28H25N3O2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.19
• IUPAC Name: 9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
• SMILES: O=C1C2CC(CN2Cc2cnc3ccccc3c2)Oc2ccccc2N1Cc1ccccc1
• InChI: InChI=1S/C28H25N3O2/c32-28-26-15-23(19-30(26)17-21-14-22-10-4-5-11-24(22)29-16-21)33-27-13-7-6-12-25(27)31(28)18-20-8-2-1-3-9-20/h1-14,16,23,26H,15,17-19H2
• InChIKey: ZLACONRTBQGSBI-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The IUPAC name of 9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 162798521) is 9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

What is the SMILES notation for 9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The canonical SMILES for 9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is O=C1C2CC(CN2Cc2cnc3ccccc3c2)Oc2ccccc2N1Cc1ccccc1.

What is the InChIKey of 9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The InChIKey is ZLACONRTBQGSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2/c32-28-26-15-23(19-30(26)17-21-14-22-10-4-5-11-24(22)29-16-21)33-27-13-7-6-12-25(27)31(28)18-20-8-2-1-3-9-20/h1-14,16,23,26H,15,17-19H2.

What are the key properties of 9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 435.53 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 162798521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).