[(4R,4aR,7aR)-7a-(2-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-4-yl]methanol;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-2-methyl-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine

C102H110F9N11O19 — CID 161015024

About [(4R,4aR,7aR)-7a-(2-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-4-yl]methanol;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-2-methyl-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine

[(4R,4aR,7aR)-7a-(2-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-4-yl]methanol;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-2-methyl-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine (PubChem CID 161015024) has the molecular formula C102H110F9N11O19 and a molecular weight of 1965.04 g/mol. Its IUPAC name is [(4R,4aR,7aR)-7a-(2-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-4-yl]methanol;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-2-methyl-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine.

Molecular Properties

• Compound Name: [(4R,4aR,7aR)-7a-(2-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-4-yl]methanol;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-2-methyl-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine
• PubChem CID: 161015024
• Molecular Formula: C102H110F9N11O19
• Molecular Weight: 1965.04 g/mol
• Exact Mass: 1963.78
• IUPAC Name: [(4R,4aR,7aR)-7a-(2-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-4-yl]methanol;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-2-methyl-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine
• SMILES: CC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)CCO[C@H]2[C@@H](CF)O1.COc1ccc(CN(Cc2ccc(C)cc2OC)C2=N[C@@]3(c4ccccc4F)CCO[C@H]3[C@@H](CF)O2)c(C)c1.COc1ccc(CN(Cc2ccc(C)cc2OC)C2=N[C@@]3(c4ccccc4F)CCO[C@H]3[C@@H](CO)O2)c(C)c1.NC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)CCO[C@H]2[C@@H](CF)O1.NC1=N[C@@]2(c3ccccc3F)CCO[C@H]2[C@@H](CF)O1
• InChI: InChI=1S/C31H34F2N2O4.C31H35FN2O5.C14H14F2N2O4.C13H13F2N3O4.C13H14F2N2O2/c1-20-9-10-23(27(15-20)37-4)19-35(18-22-11-12-24(36-3)16-21(22)2)30-34-31(25-7-5-6-8-26(25)33)13-14-38-29(31)28(17-32)39-30;1-20-9-10-23(27(15-20)37-4)18-34(17-22-11-12-24(36-3)16-21(22)2)30-33-31(25-7-5-6-8-26(25)32)13-14-38-29(31)28(19-35)39-30;1-8-17-14(4-5-21-13(14)12(7-15)22-8)10-6-9(18(19)20)2-3-11(10)16;14-6-10-11-13(3-4-21-11,17-12(16)22-10)8-5-7(18(19)20)1-2-9(8)15;14-7-10-11-13(5-6-18-11,17-12(16)19-10)8-3-1-2-4-9(8)15/h5-12,15-16,28-29H,13-14,17-19H2,1-4H3;5-12,15-16,28-29,35H,13-14,17-19H2,1-4H3;2-3,6,12-13H,4-5,7H2,1H3;1-2,5,10-11H,3-4,6H2,(H2,16,17);1-4,10-11H,5-7H2,(H2,16,17)/t2*28-,29+,31-;12-,13+,14-;2*10-,11+,13-/m11111/s1
• InChIKey: TXPOAIIHTXFHKY-LFOLDPQLSA-N
• XLogP: 16.16
• TPSA: 356.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1965.04
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7aR)-7a-(2-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-4-yl]methanol;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-2-methyl-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine?

The IUPAC name of [(4R,4aR,7aR)-7a-(2-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-4-yl]methanol;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-2-methyl-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine (CID 161015024) is [(4R,4aR,7aR)-7a-(2-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-4-yl]methanol;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-2-methyl-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine.

What is the SMILES notation for [(4R,4aR,7aR)-7a-(2-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-4-yl]methanol;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-2-methyl-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine?

The canonical SMILES for [(4R,4aR,7aR)-7a-(2-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-4-yl]methanol;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-2-methyl-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine is CC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)CCO[C@H]2[C@@H](CF)O1.COc1ccc(CN(Cc2ccc(C)cc2OC)C2=N[C@@]3(c4ccccc4F)CCO[C@H]3[C@@H](CF)O2)c(C)c1.COc1ccc(CN(Cc2ccc(C)cc2OC)C2=N[C@@]3(c4ccccc4F)CCO[C@H]3[C@@H](CO)O2)c(C)c1.NC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)CCO[C@H]2[C@@H](CF)O1.NC1=N[C@@]2(c3ccccc3F)CCO[C@H]2[C@@H](CF)O1.

What is the InChIKey of [(4R,4aR,7aR)-7a-(2-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-4-yl]methanol;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-2-methyl-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine?

The InChIKey is TXPOAIIHTXFHKY-LFOLDPQLSA-N. The full InChI is InChI=1S/C31H34F2N2O4.C31H35FN2O5.C14H14F2N2O4.C13H13F2N3O4.C13H14F2N2O2/c1-20-9-10-23(27(15-20)37-4)19-35(18-22-11-12-24(36-3)16-21(22)2)30-34-31(25-7-5-6-8-26(25)33)13-14-38-29(31)28(17-32)39-30;1-20-9-10-23(27(15-20)37-4)18-34(17-22-11-12-24(36-3)16-21(22)2)30-33-31(25-7-5-6-8-26(25)32)13-14-38-29(31)28(19-35)39-30;1-8-17-14(4-5-21-13(14)12(7-15)22-8)10-6-9(18(19)20)2-3-11(10)16;14-6-10-11-13(3-4-21-11,17-12(16)22-10)8-5-7(18(19)20)1-2-9(8)15;14-7-10-11-13(5-6-18-11,17-12(16)19-10)8-3-1-2-4-9(8)15/h5-12,15-16,28-29H,13-14,17-19H2,1-4H3;5-12,15-16,28-29,35H,13-14,17-19H2,1-4H3;2-3,6,12-13H,4-5,7H2,1H3;1-2,5,10-11H,3-4,6H2,(H2,16,17);1-4,10-11H,5-7H2,(H2,16,17)/t2*28-,29+,31-;12-,13+,14-;2*10-,11+,13-/m11111/s1.

What are the key properties of [(4R,4aR,7aR)-7a-(2-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-4-yl]methanol;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-2-methyl-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine?

[(4R,4aR,7aR)-7a-(2-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-4-yl]methanol;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-2-methyl-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine has a molecular weight of 1965.04 g/mol, XLogP of 16.16, 24 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7aR)-7a-(2-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-4-yl]methanol;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-2-methyl-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine is sourced from PubChem (CID 161015024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).