(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C18H25FN2O2 — CID 127023383

IUPAC(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESFc1ccc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)cc1
InChIInChI=1S/C18H25FN2O2/c19-15-5-3-14(4-6-15)10-20-12-17-18(13-20)23-9-7-21(17)11-16-2-1-8-22-16/h3-6,16-18H,1-2,7-13H2/t16?,17-,18+/m1/s1
InChIKeyPALNWLICXHTRDF-RWZMTBSZSA-N
MW320.41 g/mol
LogP1.89
Rot. Bonds4

About (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 127023383) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID127023383
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESFc1ccc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)cc1
InChIInChI=1S/C18H25FN2O2/c19-15-5-3-14(4-6-15)10-20-12-17-18(13-20)23-9-7-21(17)11-16-2-1-8-22-16/h3-6,16-18H,1-2,7-13H2/t16?,17-,18+/m1/s1
InChIKeyPALNWLICXHTRDF-RWZMTBSZSA-N
XLogP1.89
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 127023383) is (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is Fc1ccc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)cc1.
What is the InChIKey of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is PALNWLICXHTRDF-RWZMTBSZSA-N. The full InChI is InChI=1S/C18H25FN2O2/c19-15-5-3-14(4-6-15)10-20-12-17-18(13-20)23-9-7-21(17)11-16-2-1-8-22-16/h3-6,16-18H,1-2,7-13H2/t16?,17-,18+/m1/s1.
What are the key properties of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 320.41 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 127023383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).