[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone

C21H25NO5 — CID 99618548

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone (PubChem CID 99618548) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
• PubChem CID: 99618548
• Molecular Formula: C21H25NO5
• Molecular Weight: 371.43 g/mol
• Exact Mass: 371.17
• IUPAC Name: [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
• SMILES: O=C([C@@H]1COc2ccccc2O1)N1CCCCC[C@H]1C[C@H](O)c1ccco1
• InChI: InChI=1S/C21H25NO5/c23-16(17-10-6-12-25-17)13-15-7-2-1-5-11-22(15)21(24)20-14-26-18-8-3-4-9-19(18)27-20/h3-4,6,8-10,12,15-16,20,23H,1-2,5,7,11,13-14H2/t15-,16-,20-/m0/s1
• InChIKey: OERFLHUQQONQOS-FTRWYGJKSA-N
• XLogP: 3.31
• TPSA: 72.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.43
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?

The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone (CID 99618548) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone.

What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?

The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone is O=C([C@@H]1COc2ccccc2O1)N1CCCCC[C@H]1C[C@H](O)c1ccco1.

What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?

The InChIKey is OERFLHUQQONQOS-FTRWYGJKSA-N. The full InChI is InChI=1S/C21H25NO5/c23-16(17-10-6-12-25-17)13-15-7-2-1-5-11-22(15)21(24)20-14-26-18-8-3-4-9-19(18)27-20/h3-4,6,8-10,12,15-16,20,23H,1-2,5,7,11,13-14H2/t15-,16-,20-/m0/s1.

What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone has a molecular weight of 371.43 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone is sourced from PubChem (CID 99618548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).