6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane

C55H67F2N4O12P — CID 158295472

About 6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane

6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane (PubChem CID 158295472) has the molecular formula C55H67F2N4O12P and a molecular weight of 1047.14 g/mol. Its IUPAC name is 6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane.

Molecular Properties

• Compound Name: 6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane
• PubChem CID: 158295472
• Molecular Formula: C55H67F2N4O12P
• Molecular Weight: 1047.14 g/mol
• Exact Mass: 1046.46
• IUPAC Name: 6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane
• SMILES: COc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4)OCO[C@@H]3C2)ccc1OCC1C2CC(=O)CC12.COc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4)OCO[C@@H]3C2)ccc1OCC1C2CC(O)CC12.[2H]CC.[2H]CP
• InChI: InChI=1S/C26H29FN2O6.C26H27FN2O6.C2H6.CH5P/c2*1-32-24-22(33-13-20-18-10-17(30)11-19(18)20)6-5-21(28-24)25(31)29-8-7-26(23(12-29)34-14-35-26)15-3-2-4-16(27)9-15;2*1-2/h2-6,9,17-20,23,30H,7-8,10-14H2,1H3;2-6,9,18-20,23H,7-8,10-14H2,1H3;1-2H3;2H2,1H3/t17?,18?,19?,20?,23-,26-;18?,19?,20?,23-,26-;;/m11../s1/i;;2*1D
• InChIKey: GLVXJHWJZFZZCO-GAPLPGCCSA-N
• XLogP: 7.20
• TPSA: 177.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.14
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane?

The IUPAC name of 6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane (CID 158295472) is 6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane.

What is the SMILES notation for 6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane?

The canonical SMILES for 6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane is COc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4)OCO[C@@H]3C2)ccc1OCC1C2CC(=O)CC12.COc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4)OCO[C@@H]3C2)ccc1OCC1C2CC(O)CC12.[2H]CC.[2H]CP.

What is the InChIKey of 6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane?

The InChIKey is GLVXJHWJZFZZCO-GAPLPGCCSA-N. The full InChI is InChI=1S/C26H29FN2O6.C26H27FN2O6.C2H6.CH5P/c2*1-32-24-22(33-13-20-18-10-17(30)11-19(18)20)6-5-21(28-24)25(31)29-8-7-26(23(12-29)34-14-35-26)15-3-2-4-16(27)9-15;2*1-2/h2-6,9,17-20,23,30H,7-8,10-14H2,1H3;2-6,9,18-20,23H,7-8,10-14H2,1H3;1-2H3;2H2,1H3/t17?,18?,19?,20?,23-,26-;18?,19?,20?,23-,26-;;/m11../s1/i;;2*1D.

What are the key properties of 6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane?

6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane has a molecular weight of 1047.14 g/mol, XLogP of 7.20, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane is sourced from PubChem (CID 158295472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).