3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one

C21H23F2N2O3+ — CID 59254800

IUPAC3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one
SMILESCOCC1(c2cc(F)cc(F)c2)C[NH2+]CC2C1OC(=O)N2Cc1ccccc1
InChIInChI=1S/C21H22F2N2O3/c1-27-13-21(15-7-16(22)9-17(23)8-15)12-24-10-18-19(21)28-20(26)25(18)11-14-5-3-2-4-6-14/h2-9,18-19,24H,10-13H2,1H3/p+1
InChIKeyQYZFRSOSDMMEGZ-UHFFFAOYSA-O
MW389.42 g/mol
LogP1.82
Rot. Bonds5

About 3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one

3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one (PubChem CID 59254800) has the molecular formula C21H23F2N2O3+ and a molecular weight of 389.42 g/mol. Its IUPAC name is 3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one.

Molecular Properties

Compound Name3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one
PubChem CID59254800
Molecular FormulaC21H23F2N2O3+
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one
SMILESCOCC1(c2cc(F)cc(F)c2)C[NH2+]CC2C1OC(=O)N2Cc1ccccc1
InChIInChI=1S/C21H22F2N2O3/c1-27-13-21(15-7-16(22)9-17(23)8-15)12-24-10-18-19(21)28-20(26)25(18)11-14-5-3-2-4-6-14/h2-9,18-19,24H,10-13H2,1H3/p+1
InChIKeyQYZFRSOSDMMEGZ-UHFFFAOYSA-O
XLogP1.82
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one with MolForge

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Related Compounds

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CID 71452768
(4R,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
CID 53779053
(4R,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
CID 102012413
tert-butyl (3R,4aS,7aS)-3-[4-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 168304813
4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
CID 9891105
6-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 11712856
N-[2-(4-cyano-4-phenylpiperidin-1-yl)ethyl]-2-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]acetamide
CID 21357407
1,1-Bis(phenylmethyl)-N-[(4-fluorophenyl)methyl]-tetrahydro-3-oxo-3H-oxazolo[3,4-a]pyrazine-7(1H)-carboxamide
CID 23122066
(6S,7aR)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 57588847
(6S,7aS)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 57588850
3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 59254801

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one?
The IUPAC name of 3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one (CID 59254800) is 3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one.
What is the SMILES notation for 3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one?
The canonical SMILES for 3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one is COCC1(c2cc(F)cc(F)c2)C[NH2+]CC2C1OC(=O)N2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one?
The InChIKey is QYZFRSOSDMMEGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22F2N2O3/c1-27-13-21(15-7-16(22)9-17(23)8-15)12-24-10-18-19(21)28-20(26)25(18)11-14-5-3-2-4-6-14/h2-9,18-19,24H,10-13H2,1H3/p+1.
What are the key properties of 3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one?
3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one has a molecular weight of 389.42 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one is sourced from PubChem (CID 59254800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).