[(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone

C19H25FN2O3 — CID 134690041

IUPAC[(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
SMILESO=C([C@H]1COC[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]21)N1CCCCO1
InChIInChI=1S/C19H25FN2O3/c20-16-5-3-4-14(8-16)9-21-10-15-12-24-13-18(17(15)11-21)19(23)22-6-1-2-7-25-22/h3-5,8,15,17-18H,1-2,6-7,9-13H2/t15-,17-,18-/m0/s1
InChIKeyCSXGDTXTQLUGPC-SZMVWBNQSA-N
MW348.42 g/mol
LogP2.07
Rot. Bonds3

About [(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone

[(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone (PubChem CID 134690041) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is [(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
PubChem CID134690041
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name[(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
SMILESO=C([C@H]1COC[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]21)N1CCCCO1
InChIInChI=1S/C19H25FN2O3/c20-16-5-3-4-14(8-16)9-21-10-15-12-24-13-18(17(15)11-21)19(23)22-6-1-2-7-25-22/h3-5,8,15,17-18H,1-2,6-7,9-13H2/t15-,17-,18-/m0/s1
InChIKeyCSXGDTXTQLUGPC-SZMVWBNQSA-N
XLogP2.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone with MolForge

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Related Compounds

1-[4-(3-fluorobenzyl)piperazino]-2-tetrahydro-2H-pyran-4-yl-1-ethanone
CID 91918199
1-[4-(2-fluorobenzyl)piperazino]-2-tetrahydro-2H-pyran-4-yl-1-ethanone
CID 91918200
[(3aS,4R,7aS)-6-[(2-fluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97365056
2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
CID 97379926
2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone
CID 97379948
2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone
CID 97380004
[(3aR,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97949902
[(3aS,4R,7aS)-6-[(4-fluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97950176
2-(4-Fluorobenzyl)hexahydropyrano[3,4-c]pyrrole-1,4-dione
CID 139227594
7-(2-fluorobenzyl)-2-(tetrahydro-2H-pyran-4-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45199118
7-(4-fluorobenzyl)-2-(tetrahydro-2H-pyran-4-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45204460
1-(2,3-difluorobenzyl)-4-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinyl]piperidine
CID 45247935

Frequently Asked Questions

What is the IUPAC name of [(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone (CID 134690041) is [(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone is O=C([C@H]1COC[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]21)N1CCCCO1.
What is the InChIKey of [(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone?
The InChIKey is CSXGDTXTQLUGPC-SZMVWBNQSA-N. The full InChI is InChI=1S/C19H25FN2O3/c20-16-5-3-4-14(8-16)9-21-10-15-12-24-13-18(17(15)11-21)19(23)22-6-1-2-7-25-22/h3-5,8,15,17-18H,1-2,6-7,9-13H2/t15-,17-,18-/m0/s1.
What are the key properties of [(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone?
[(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone has a molecular weight of 348.42 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7R,7aS)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 134690041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).