(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C20H25N3O4 — CID 134711123

About (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134711123) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
• PubChem CID: 134711123
• Molecular Formula: C20H25N3O4
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.18
• IUPAC Name: (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
• SMILES: COc1cc2c(cc1CN1C[C@@H](Cc3cnccn3)[C@H](O)C1)OCCCO2
• InChI: InChI=1S/C20H25N3O4/c1-25-18-9-20-19(26-5-2-6-27-20)8-15(18)12-23-11-14(17(24)13-23)7-16-10-21-3-4-22-16/h3-4,8-10,14,17,24H,2,5-7,11-13H2,1H3/t14-,17-/m1/s1
• InChIKey: JITYQAMQSOEWLB-RHSMWYFYSA-N
• XLogP: 1.68
• TPSA: 76.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?

The IUPAC name of (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 134711123) is (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

What is the SMILES notation for (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?

The canonical SMILES for (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is COc1cc2c(cc1CN1C[C@@H](Cc3cnccn3)[C@H](O)C1)OCCCO2.

What is the InChIKey of (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?

The InChIKey is JITYQAMQSOEWLB-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-25-18-9-20-19(26-5-2-6-27-20)8-15(18)12-23-11-14(17(24)13-23)7-16-10-21-3-4-22-16/h3-4,8-10,14,17,24H,2,5-7,11-13H2,1H3/t14-,17-/m1/s1.

What are the key properties of (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?

(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 371.44 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134711123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).