4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one

C22H32N2O3 — CID 167935045

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one
SMILESCC1CC2(CCNCC2)CN1C(=O)CCCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H32N2O3/c1-17-15-22(8-10-23-11-9-22)16-24(17)21(25)5-2-4-18-6-7-19-20(14-18)27-13-3-12-26-19/h6-7,14,17,23H,2-5,8-13,15-16H2,1H3
InChIKeyJOOIZFHTVZOPFC-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.16
Rot. Bonds4

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one (PubChem CID 167935045) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one
PubChem CID167935045
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one
SMILESCC1CC2(CCNCC2)CN1C(=O)CCCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H32N2O3/c1-17-15-22(8-10-23-11-9-22)16-24(17)21(25)5-2-4-18-6-7-19-20(14-18)27-13-3-12-26-19/h6-7,14,17,23H,2-5,8-13,15-16H2,1H3
InChIKeyJOOIZFHTVZOPFC-UHFFFAOYSA-N
XLogP3.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(piperidin-4-ylmethyl)butanamide
CID 167751742
3-(1,5-dimethylpyrazol-4-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
CID 138002858
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 128783827
[(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 97320488
1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
CID 86944671
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
CID 124573406
(3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95717512
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one
CID 124883622
5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
CID 124571200
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124590253

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one (CID 167935045) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one is CC1CC2(CCNCC2)CN1C(=O)CCCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one?
The InChIKey is JOOIZFHTVZOPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-17-15-22(8-10-23-11-9-22)16-24(17)21(25)5-2-4-18-6-7-19-20(14-18)27-13-3-12-26-19/h6-7,14,17,23H,2-5,8-13,15-16H2,1H3.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one has a molecular weight of 372.51 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one is sourced from PubChem (CID 167935045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).