(1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C17H22N2O4 — CID 135091796

IUPAC(1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(Cc1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C17H22N2O4/c1-18-14-9-19(8-13(17(18)20)10-21-11-14)7-12-2-3-15-16(6-12)23-5-4-22-15/h2-3,6,13-14H,4-5,7-11H2,1H3/t13-,14+/m1/s1
InChIKeyIZUMEDQIOGEQHF-KGLIPLIRSA-N
MW318.37 g/mol
LogP0.75
Rot. Bonds2

About (1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135091796) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135091796
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(Cc1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C17H22N2O4/c1-18-14-9-19(8-13(17(18)20)10-21-11-14)7-12-2-3-15-16(6-12)23-5-4-22-15/h2-3,6,13-14H,4-5,7-11H2,1H3/t13-,14+/m1/s1
InChIKeyIZUMEDQIOGEQHF-KGLIPLIRSA-N
XLogP0.75
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one with MolForge

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Related Compounds

2-[2-chloro-4-[[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methyl]phenoxy]acetamide
CID 135108092
formic acid;(1S,5R)-7-(furan-3-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 154916899
(1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid
CID 154916671
(1S,5R)-7-(2,3-dihydro-1-benzofuran-5-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155916249
formic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 163337963
(1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135117329
(8aR)-2-cyclohexyl-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537134
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65063414
methyl 6-[[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methyl]pyridine-2-carboxylate
CID 155912463
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)azetidin-3-yl]benzimidazole
CID 139028177
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-4-carbonitrile
CID 119103462
(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133125844

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135091796) is (1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CN1C(=O)[C@H]2COC[C@@H]1CN(Cc1ccc3c(c1)OCCO3)C2.
What is the InChIKey of (1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is IZUMEDQIOGEQHF-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-18-14-9-19(8-13(17(18)20)10-21-11-14)7-12-2-3-15-16(6-12)23-5-4-22-15/h2-3,6,13-14H,4-5,7-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of (1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 318.37 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135091796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).