1-[(5S)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

C21H23FN2O2 — CID 100698678

About 1-[(5S)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

1-[(5S)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (PubChem CID 100698678) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[(5S)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(5S)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
• PubChem CID: 100698678
• Molecular Formula: C21H23FN2O2
• Molecular Weight: 354.43 g/mol
• Exact Mass: 354.17
• IUPAC Name: 1-[(5S)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
• SMILES: CC(=O)N1CC[C@H](NC[C@H]2Cc3ccccc3O2)c2ccc(F)cc2C1
• InChI: InChI=1S/C21H23FN2O2/c1-14(25)24-9-8-20(19-7-6-17(22)10-16(19)13-24)23-12-18-11-15-4-2-3-5-21(15)26-18/h2-7,10,18,20,23H,8-9,11-13H2,1H3/t18-,20+/m1/s1
• InChIKey: PMGWQAXJONLMGE-QUCCMNQESA-N
• XLogP: 3.21
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.43
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?

The IUPAC name of 1-[(5S)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (CID 100698678) is 1-[(5S)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

What is the SMILES notation for 1-[(5S)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?

The canonical SMILES for 1-[(5S)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is CC(=O)N1CC[C@H](NC[C@H]2Cc3ccccc3O2)c2ccc(F)cc2C1.

What is the InChIKey of 1-[(5S)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?

The InChIKey is PMGWQAXJONLMGE-QUCCMNQESA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-14(25)24-9-8-20(19-7-6-17(22)10-16(19)13-24)23-12-18-11-15-4-2-3-5-21(15)26-18/h2-7,10,18,20,23H,8-9,11-13H2,1H3/t18-,20+/m1/s1.

What are the key properties of 1-[(5S)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?

1-[(5S)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone has a molecular weight of 354.43 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is sourced from PubChem (CID 100698678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).