cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone

C17H20F2N2O3 — CID 134702101

IUPACcyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C17H20F2N2O3/c18-17(19)23-14-5-2-12(10-15(14)24-17)11-20-6-1-7-21(9-8-20)16(22)13-3-4-13/h2,5,10,13H,1,3-4,6-9,11H2
InChIKeyPQILBRGGPNSONR-UHFFFAOYSA-N
MW338.35 g/mol
LogP2.45
Rot. Bonds3

About cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 134702101) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID134702101
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC Namecyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C17H20F2N2O3/c18-17(19)23-14-5-2-12(10-15(14)24-17)11-20-6-1-7-21(9-8-20)16(22)13-3-4-13/h2,5,10,13H,1,3-4,6-9,11H2
InChIKeyPQILBRGGPNSONR-UHFFFAOYSA-N
XLogP2.45
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

cyclopropyl-[4-(naphthalen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 165434097
cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23828867
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 167751876
7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 67536721
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23969373
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 138380921
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 26315830

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 134702101) is cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone is O=C(C1CC1)N1CCCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is PQILBRGGPNSONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O3/c18-17(19)23-14-5-2-12(10-15(14)24-17)11-20-6-1-7-21(9-8-20)16(22)13-3-4-13/h2,5,10,13H,1,3-4,6-9,11H2.
What are the key properties of cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 338.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134702101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).