(1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H23N4O2+ — CID 7144056

About (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7144056) has the molecular formula C24H23N4O2+ and a molecular weight of 399.47 g/mol. Its IUPAC name is (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7144056
• Molecular Formula: C24H23N4O2+
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.18
• IUPAC Name: (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(-c2cncnc2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2cc3ccccc3o2)C1
• InChI: InChI=1S/C24H22N4O2/c29-24-21(19-9-25-15-26-10-19)5-6-22-18-7-16(12-28(22)24)11-27(13-18)14-20-8-17-3-1-2-4-23(17)30-20/h1-6,8-10,15-16,18H,7,11-14H2/p+1/t16-,18+/m0/s1
• InChIKey: PVIZBZXWJRIXFX-FUHWJXTLSA-O
• XLogP: 2.25
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7144056) is (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2cncnc2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2cc3ccccc3o2)C1.

What is the InChIKey of (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is PVIZBZXWJRIXFX-FUHWJXTLSA-O. The full InChI is InChI=1S/C24H22N4O2/c29-24-21(19-9-25-15-26-10-19)5-6-22-18-7-16(12-28(22)24)11-27(13-18)14-20-8-17-3-1-2-4-23(17)30-20/h1-6,8-10,15-16,18H,7,11-14H2/p+1/t16-,18+/m0/s1.

What are the key properties of (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 399.47 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7144056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).