1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one

C19H26N2O5S — CID 119638301

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H26N2O5S/c22-19(21-8-6-14-2-3-15(13-21)20-14)7-11-27(23,24)16-4-5-17-18(12-16)26-10-1-9-25-17/h4-5,12,14-15,20H,1-3,6-11,13H2
InChIKeySVNJXUQTDZWMFZ-UHFFFAOYSA-N
MW394.49 g/mol
LogP1.36
Rot. Bonds4

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one (PubChem CID 119638301) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one
PubChem CID119638301
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H26N2O5S/c22-19(21-8-6-14-2-3-15(13-21)20-14)7-11-27(23,24)16-4-5-17-18(12-16)26-10-1-9-25-17/h4-5,12,14-15,20H,1-3,6-11,13H2
InChIKeySVNJXUQTDZWMFZ-UHFFFAOYSA-N
XLogP1.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 122147828
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one;hydrochloride
CID 119637167
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one
CID 119593274
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119651250
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride
CID 120808112
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119410406
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
CID 113284794
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 43035969
N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119577531
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 119638499
N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 55347689

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one (CID 119638301) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one is O=C(CCS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one?
The InChIKey is SVNJXUQTDZWMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c22-19(21-8-6-14-2-3-15(13-21)20-14)7-11-27(23,24)16-4-5-17-18(12-16)26-10-1-9-25-17/h4-5,12,14-15,20H,1-3,6-11,13H2.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one has a molecular weight of 394.49 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one is sourced from PubChem (CID 119638301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).