(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine

C16H20F2N2O3 — CID 157445950

IUPAC(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine
SMILESCOC[C@@H]1O[C@H](C)[C@H]2OC(N)=N[C@](CF)(c3ccccc3F)[C@H]21
InChIInChI=1S/C16H20F2N2O3/c1-9-14-13(12(22-9)7-21-2)16(8-17,20-15(19)23-14)10-5-3-4-6-11(10)18/h3-6,9,12-14H,7-8H2,1-2H3,(H2,19,20)/t9-,12+,13+,14-,16-/m1/s1
InChIKeyRMFNFIBFQHGSKO-CXITWPJZSA-N
MW326.34 g/mol
LogP1.75
Rot. Bonds4

About (4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine

(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine (PubChem CID 157445950) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is (4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine.

Molecular Properties

Compound Name(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine
PubChem CID157445950
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine
SMILESCOC[C@@H]1O[C@H](C)[C@H]2OC(N)=N[C@](CF)(c3ccccc3F)[C@H]21
InChIInChI=1S/C16H20F2N2O3/c1-9-14-13(12(22-9)7-21-2)16(8-17,20-15(19)23-14)10-5-3-4-6-11(10)18/h3-6,9,12-14H,7-8H2,1-2H3,(H2,19,20)/t9-,12+,13+,14-,16-/m1/s1
InChIKeyRMFNFIBFQHGSKO-CXITWPJZSA-N
XLogP1.75
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine?
The IUPAC name of (4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine (CID 157445950) is (4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine.
What is the SMILES notation for (4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine?
The canonical SMILES for (4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine is COC[C@@H]1O[C@H](C)[C@H]2OC(N)=N[C@](CF)(c3ccccc3F)[C@H]21.
What is the InChIKey of (4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine?
The InChIKey is RMFNFIBFQHGSKO-CXITWPJZSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-9-14-13(12(22-9)7-21-2)16(8-17,20-15(19)23-14)10-5-3-4-6-11(10)18/h3-6,9,12-14H,7-8H2,1-2H3,(H2,19,20)/t9-,12+,13+,14-,16-/m1/s1.
What are the key properties of (4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine?
(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine has a molecular weight of 326.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine is sourced from PubChem (CID 157445950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).