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

C20H27FN2O3 — CID 97380004

IUPAC2-[(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
SMILESO=C(C[C@@H]1COC[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]12)N1CCCCO1
InChIInChI=1S/C20H27FN2O3/c21-18-5-3-15(4-6-18)10-22-11-17-14-25-13-16(19(17)12-22)9-20(24)23-7-1-2-8-26-23/h3-6,16-17,19H,1-2,7-14H2/t16-,17-,19+/m1/s1
InChIKeyGTMBNFSLMCNABJ-LMMKCTJWSA-N
MW362.45 g/mol
LogP2.46
Rot. Bonds4

About 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

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 (PubChem CID 97380004) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID97380004
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Name2-[(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
SMILESO=C(C[C@@H]1COC[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]12)N1CCCCO1
InChIInChI=1S/C20H27FN2O3/c21-18-5-3-15(4-6-18)10-22-11-17-14-25-13-16(19(17)12-22)9-20(24)23-7-1-2-8-26-23/h3-6,16-17,19H,1-2,7-14H2/t16-,17-,19+/m1/s1
InChIKeyGTMBNFSLMCNABJ-LMMKCTJWSA-N
XLogP2.46
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@@H]1COC[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]12)N1CCCCO1.
What is the InChIKey of 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?
The InChIKey is GTMBNFSLMCNABJ-LMMKCTJWSA-N. The full InChI is InChI=1S/C20H27FN2O3/c21-18-5-3-15(4-6-18)10-22-11-17-14-25-13-16(19(17)12-22)9-20(24)23-7-1-2-8-26-23/h3-6,16-17,19H,1-2,7-14H2/t16-,17-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 362.45 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97380004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).