2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone

C22H22F2N2O5 — CID 39984030

About 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone

2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone (PubChem CID 39984030) has the molecular formula C22H22F2N2O5 and a molecular weight of 432.42 g/mol. Its IUPAC name is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
• PubChem CID: 39984030
• Molecular Formula: C22H22F2N2O5
• Molecular Weight: 432.42 g/mol
• Exact Mass: 432.15
• IUPAC Name: 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
• SMILES: O=C(CNc1ccc2c(c1)OC(F)(F)O2)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H22F2N2O5/c23-22(24)30-18-7-5-15(12-20(18)31-22)25-13-21(27)26-8-1-3-16(26)14-4-6-17-19(11-14)29-10-2-9-28-17/h4-7,11-12,16,25H,1-3,8-10,13H2/t16-/m1/s1
• InChIKey: MUPPBOCMLXSDOC-MRXNPFEDSA-N
• XLogP: 3.94
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.42
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone (CID 39984030) is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone is O=C(CNc1ccc2c(c1)OC(F)(F)O2)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2.

What is the InChIKey of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?

The InChIKey is MUPPBOCMLXSDOC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22F2N2O5/c23-22(24)30-18-7-5-15(12-20(18)31-22)25-13-21(27)26-8-1-3-16(26)14-4-6-17-19(11-14)29-10-2-9-28-17/h4-7,11-12,16,25H,1-3,8-10,13H2/t16-/m1/s1.

What are the key properties of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?

2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 432.42 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 39984030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).