[(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone

C22H26N2O4 — CID 167950069

IUPAC[(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone
SMILESO=C(c1cccc2c1OCCO2)N1CCN(C(=O)C2CC23CCC3)[C@@H]2CC[C@H]21
InChIInChI=1S/C22H26N2O4/c25-20(14-3-1-4-18-19(14)28-12-11-27-18)23-9-10-24(17-6-5-16(17)23)21(26)15-13-22(15)7-2-8-22/h1,3-4,15-17H,2,5-13H2/t15?,16-,17-/m1/s1
InChIKeyBWDMIFSOVHPERE-YJEKIOLLSA-N
MW382.46 g/mol
LogP2.46
Rot. Bonds2

About [(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone

[(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone (PubChem CID 167950069) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone.

Molecular Properties

Compound Name[(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone
PubChem CID167950069
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone
SMILESO=C(c1cccc2c1OCCO2)N1CCN(C(=O)C2CC23CCC3)[C@@H]2CC[C@H]21
InChIInChI=1S/C22H26N2O4/c25-20(14-3-1-4-18-19(14)28-12-11-27-18)23-9-10-24(17-6-5-16(17)23)21(26)15-13-22(15)7-2-8-22/h1,3-4,15-17H,2,5-13H2/t15?,16-,17-/m1/s1
InChIKeyBWDMIFSOVHPERE-YJEKIOLLSA-N
XLogP2.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone with MolForge

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Related Compounds

[2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55187995
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 43614573
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61408827
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 60955013
2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811817
[2-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 63755916
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
[2-(3-bromopropyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 80675959
2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
CID 129341908
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 80503914
2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone
CID 125017528
2,3-dihydro-1,4-benzodioxin-5-yl-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 71639484

Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone?
The IUPAC name of [(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone (CID 167950069) is [(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone.
What is the SMILES notation for [(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone?
The canonical SMILES for [(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone is O=C(c1cccc2c1OCCO2)N1CCN(C(=O)C2CC23CCC3)[C@@H]2CC[C@H]21.
What is the InChIKey of [(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone?
The InChIKey is BWDMIFSOVHPERE-YJEKIOLLSA-N. The full InChI is InChI=1S/C22H26N2O4/c25-20(14-3-1-4-18-19(14)28-12-11-27-18)23-9-10-24(17-6-5-16(17)23)21(26)15-13-22(15)7-2-8-22/h1,3-4,15-17H,2,5-13H2/t15?,16-,17-/m1/s1.
What are the key properties of [(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone?
[(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone has a molecular weight of 382.46 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone is sourced from PubChem (CID 167950069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).