(3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole

C20H20BrF2NO3 — CID 86721296

IUPAC(3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole
SMILESFc1cc(F)c([C@]23CO[C@@H](COCc4ccccc4)C[C@H]2CON3)cc1Br
InChIInChI=1S/C20H20BrF2NO3/c21-17-7-16(18(22)8-19(17)23)20-12-26-15(6-14(20)10-27-24-20)11-25-9-13-4-2-1-3-5-13/h1-5,7-8,14-15,24H,6,9-12H2/t14-,15+,20-/m0/s1
InChIKeyOUTDQAIPDVSAAA-MDOVXXIYSA-N
MW440.28 g/mol
LogP4.08
Rot. Bonds5

About (3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole

(3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole (PubChem CID 86721296) has the molecular formula C20H20BrF2NO3 and a molecular weight of 440.28 g/mol. Its IUPAC name is (3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole.

Molecular Properties

Compound Name(3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole
PubChem CID86721296
Molecular FormulaC20H20BrF2NO3
Molecular Weight440.28 g/mol
Exact Mass439.06
IUPAC Name(3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole
SMILESFc1cc(F)c([C@]23CO[C@@H](COCc4ccccc4)C[C@H]2CON3)cc1Br
InChIInChI=1S/C20H20BrF2NO3/c21-17-7-16(18(22)8-19(17)23)20-12-26-15(6-14(20)10-27-24-20)11-25-9-13-4-2-1-3-5-13/h1-5,7-8,14-15,24H,6,9-12H2/t14-,15+,20-/m0/s1
InChIKeyOUTDQAIPDVSAAA-MDOVXXIYSA-N
XLogP4.08
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole?
The IUPAC name of (3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole (CID 86721296) is (3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole.
What is the SMILES notation for (3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole?
The canonical SMILES for (3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole is Fc1cc(F)c([C@]23CO[C@@H](COCc4ccccc4)C[C@H]2CON3)cc1Br.
What is the InChIKey of (3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole?
The InChIKey is OUTDQAIPDVSAAA-MDOVXXIYSA-N. The full InChI is InChI=1S/C20H20BrF2NO3/c21-17-7-16(18(22)8-19(17)23)20-12-26-15(6-14(20)10-27-24-20)11-25-9-13-4-2-1-3-5-13/h1-5,7-8,14-15,24H,6,9-12H2/t14-,15+,20-/m0/s1.
What are the key properties of (3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole?
(3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole has a molecular weight of 440.28 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole is sourced from PubChem (CID 86721296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).