1,3-benzodioxol-5-yl-[(4R,6S)-4-methyl-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]methanone

C17H16N2O5 — CID 706787

IUPAC1,3-benzodioxol-5-yl-[(4R,6S)-4-methyl-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)O[C@@H](c2cccnc2)O1
InChIInChI=1S/C17H16N2O5/c1-11-9-19(24-17(23-11)13-3-2-6-18-8-13)16(20)12-4-5-14-15(7-12)22-10-21-14/h2-8,11,17H,9-10H2,1H3/t11-,17+/m1/s1
InChIKeyASXXHICERSXZRM-DIFFPNOSSA-N
MW328.32 g/mol
LogP2.30
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[(4R,6S)-4-methyl-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]methanone

1,3-benzodioxol-5-yl-[(4R,6S)-4-methyl-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]methanone (PubChem CID 706787) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(4R,6S)-4-methyl-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(4R,6S)-4-methyl-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]methanone
PubChem CID706787
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name1,3-benzodioxol-5-yl-[(4R,6S)-4-methyl-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)O[C@@H](c2cccnc2)O1
InChIInChI=1S/C17H16N2O5/c1-11-9-19(24-17(23-11)13-3-2-6-18-8-13)16(20)12-4-5-14-15(7-12)22-10-21-14/h2-8,11,17H,9-10H2,1H3/t11-,17+/m1/s1
InChIKeyASXXHICERSXZRM-DIFFPNOSSA-N
XLogP2.30
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808446
[(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone
CID 1239786
1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 97470213
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631460
1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone
CID 110644171
N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
CID 156601591
1,3-benzodioxol-5-yl-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]methanone
CID 110369219
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4864153
1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone
CID 64980042
3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7072329
[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 90512712
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(4R,6S)-4-methyl-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(4R,6S)-4-methyl-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]methanone (CID 706787) is 1,3-benzodioxol-5-yl-[(4R,6S)-4-methyl-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(4R,6S)-4-methyl-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(4R,6S)-4-methyl-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]methanone is C[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)O[C@@H](c2cccnc2)O1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(4R,6S)-4-methyl-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]methanone?
The InChIKey is ASXXHICERSXZRM-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-11-9-19(24-17(23-11)13-3-2-6-18-8-13)16(20)12-4-5-14-15(7-12)22-10-21-14/h2-8,11,17H,9-10H2,1H3/t11-,17+/m1/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(4R,6S)-4-methyl-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]methanone?
1,3-benzodioxol-5-yl-[(4R,6S)-4-methyl-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]methanone has a molecular weight of 328.32 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(4R,6S)-4-methyl-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]methanone is sourced from PubChem (CID 706787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).