(1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H23N3O3 — CID 172673025

About (1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172673025) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 172673025
• Molecular Formula: C24H23N3O3
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.17
• IUPAC Name: (1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C([C@H](O)c1ccccc1)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccccn3)cc(=O)n1C2
• InChI: InChI=1S/C24H23N3O3/c28-22-12-18(20-8-4-5-9-25-20)11-21-19-10-16(14-27(21)22)13-26(15-19)24(30)23(29)17-6-2-1-3-7-17/h1-9,11-12,16,19,23,29H,10,13-15H2/t16-,19+,23+/m0/s1
• InChIKey: IJCLJBNADDOMKQ-XKDCRVNJSA-N
• XLogP: 2.59
• TPSA: 75.43 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	401.47
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172673025) is (1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C([C@H](O)c1ccccc1)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccccn3)cc(=O)n1C2.

What is the InChIKey of (1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is IJCLJBNADDOMKQ-XKDCRVNJSA-N. The full InChI is InChI=1S/C24H23N3O3/c28-22-12-18(20-8-4-5-9-25-20)11-21-19-10-16(14-27(21)22)13-26(15-19)24(30)23(29)17-6-2-1-3-7-17/h1-9,11-12,16,19,23,29H,10,13-15H2/t16-,19+,23+/m0/s1.

What are the key properties of (1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 401.47 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172673025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).