(6'aR,7'R,10'aR)-2'-(3-bromo-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(3-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(2'E,4'aR,5'R,8'aR)-2'-[(2-fluorophenyl)methylidene]-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one

C81H84BrF3N6O7 — CID 157189645

About (6'aR,7'R,10'aR)-2'-(3-bromo-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(3-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(2'E,4'aR,5'R,8'aR)-2'-[(2-fluorophenyl)methylidene]-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one

(6'aR,7'R,10'aR)-2'-(3-bromo-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(3-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(2'E,4'aR,5'R,8'aR)-2'-[(2-fluorophenyl)methylidene]-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one (PubChem CID 157189645) has the molecular formula C81H84BrF3N6O7 and a molecular weight of 1390.50 g/mol. Its IUPAC name is (6'aR,7'R,10'aR)-2'-(3-bromo-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(3-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(2'E,4'aR,5'R,8'aR)-2'-[(2-fluorophenyl)methylidene]-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one.

Molecular Properties

• Compound Name: (6'aR,7'R,10'aR)-2'-(3-bromo-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(3-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(2'E,4'aR,5'R,8'aR)-2'-[(2-fluorophenyl)methylidene]-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one
• PubChem CID: 157189645
• Molecular Formula: C81H84BrF3N6O7
• Molecular Weight: 1390.50 g/mol
• Exact Mass: 1388.55
• IUPAC Name: (6'aR,7'R,10'aR)-2'-(3-bromo-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(3-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(2'E,4'aR,5'R,8'aR)-2'-[(2-fluorophenyl)methylidene]-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one
• SMILES: C[C@@H]1[C@H]2CC/C(=C\c3ccccc3F)C(=O)[C@]2(C)CCC12OCCO2.C[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccncc4-c4ccccc4)nc3[C@]2(C)CCC12OCCO2.C[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccncc4Br)nc3[C@]2(C)CCC12OCCO2
• InChI: InChI=1S/C33H32FN3O2.C27H27BrFN3O2.C21H25FO3/c1-21-27-13-12-25-29(24-10-6-7-11-28(24)34)36-31(23-14-17-35-20-26(23)22-8-4-3-5-9-22)37-30(25)32(27,2)15-16-33(21)38-18-19-39-33;1-16-20-8-7-19-23(18-5-3-4-6-22(18)29)31-25(17-9-12-30-15-21(17)28)32-24(19)26(20,2)10-11-27(16)33-13-14-34-27;1-14-17-8-7-16(13-15-5-3-4-6-18(15)22)19(23)20(17,2)9-10-21(14)24-11-12-25-21/h3-11,14,17,20-21,27H,12-13,15-16,18-19H2,1-2H3;3-6,9,12,15-16,20H,7-8,10-11,13-14H2,1-2H3;3-6,13-14,17H,7-12H2,1-2H3/b;;16-13+/t21-,27-,32-;16-,20-,26-;14-,17-,20-/m111/s1
• InChIKey: APNWBLLFCPQXCK-ZTFGPMSFSA-N
• XLogP: 17.47
• TPSA: 149.79 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.50
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6'aR,7'R,10'aR)-2'-(3-bromo-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(3-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(2'E,4'aR,5'R,8'aR)-2'-[(2-fluorophenyl)methylidene]-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?

The IUPAC name of (6'aR,7'R,10'aR)-2'-(3-bromo-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(3-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(2'E,4'aR,5'R,8'aR)-2'-[(2-fluorophenyl)methylidene]-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one (CID 157189645) is (6'aR,7'R,10'aR)-2'-(3-bromo-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(3-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(2'E,4'aR,5'R,8'aR)-2'-[(2-fluorophenyl)methylidene]-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one.

What is the SMILES notation for (6'aR,7'R,10'aR)-2'-(3-bromo-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(3-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(2'E,4'aR,5'R,8'aR)-2'-[(2-fluorophenyl)methylidene]-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?

The canonical SMILES for (6'aR,7'R,10'aR)-2'-(3-bromo-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(3-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(2'E,4'aR,5'R,8'aR)-2'-[(2-fluorophenyl)methylidene]-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one is C[C@@H]1[C@H]2CC/C(=C\c3ccccc3F)C(=O)[C@]2(C)CCC12OCCO2.C[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccncc4-c4ccccc4)nc3[C@]2(C)CCC12OCCO2.C[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccncc4Br)nc3[C@]2(C)CCC12OCCO2.

What is the InChIKey of (6'aR,7'R,10'aR)-2'-(3-bromo-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(3-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(2'E,4'aR,5'R,8'aR)-2'-[(2-fluorophenyl)methylidene]-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?

The InChIKey is APNWBLLFCPQXCK-ZTFGPMSFSA-N. The full InChI is InChI=1S/C33H32FN3O2.C27H27BrFN3O2.C21H25FO3/c1-21-27-13-12-25-29(24-10-6-7-11-28(24)34)36-31(23-14-17-35-20-26(23)22-8-4-3-5-9-22)37-30(25)32(27,2)15-16-33(21)38-18-19-39-33;1-16-20-8-7-19-23(18-5-3-4-6-22(18)29)31-25(17-9-12-30-15-21(17)28)32-24(19)26(20,2)10-11-27(16)33-13-14-34-27;1-14-17-8-7-16(13-15-5-3-4-6-18(15)22)19(23)20(17,2)9-10-21(14)24-11-12-25-21/h3-11,14,17,20-21,27H,12-13,15-16,18-19H2,1-2H3;3-6,9,12,15-16,20H,7-8,10-11,13-14H2,1-2H3;3-6,13-14,17H,7-12H2,1-2H3/b;;16-13+/t21-,27-,32-;16-,20-,26-;14-,17-,20-/m111/s1.

What are the key properties of (6'aR,7'R,10'aR)-2'-(3-bromo-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(3-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(2'E,4'aR,5'R,8'aR)-2'-[(2-fluorophenyl)methylidene]-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?

(6'aR,7'R,10'aR)-2'-(3-bromo-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(3-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(2'E,4'aR,5'R,8'aR)-2'-[(2-fluorophenyl)methylidene]-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one has a molecular weight of 1390.50 g/mol, XLogP of 17.47, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6'aR,7'R,10'aR)-2'-(3-bromo-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(3-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline];(2'E,4'aR,5'R,8'aR)-2'-[(2-fluorophenyl)methylidene]-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one is sourced from PubChem (CID 157189645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).