1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one

C188H178Cl2F9N13O9 — CID 163575315

IUPAC1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one
SMILESC#Cc1ccc(CC(=O)CC2C[C@@H]3CC(c4ccnc5ccc(F)cc45)C[C@@H]3C2)cc1.C#Cc1ccc(CC(=O)CC2C[C@@H]3CC(c4ccnc5ccc(F)cc45)C[C@@H]3C2)cc1.Cn1ncc2cc(CC(=O)CC3C[C@@H]4CC(c5ccnc6ccc(F)cc56)C[C@@H]4C3)ccc21.O=C(Cc1ccc(Cl)cn1)CC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.O=C(Cc1ccc(Cl)nc1)CC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.O=C(Cc1ccc2[nH]ncc2c1)CC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.O=C(Cc1ccc2c(c1)OC(F)(F)O2)CC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1
InChIInChI=1S/C28H28FN3O.2C28H26FNO.C27H24F3NO3.C27H26FN3O.2C25H24ClFN2O/c1-32-28-5-2-17(8-22(28)16-31-32)11-24(33)12-18-9-19-13-21(14-20(19)10-18)25-6-7-30-27-4-3-23(29)15-26(25)27;2*1-2-18-3-5-19(6-4-18)13-25(31)14-20-11-21-15-23(16-22(21)12-20)26-9-10-30-28-8-7-24(29)17-27(26)28;28-20-2-3-24-23(14-20)22(5-6-31-24)19-12-17-7-16(8-18(17)13-19)10-21(32)9-15-1-4-25-26(11-15)34-27(29,30)33-25;28-22-2-4-27-25(14-22)24(5-6-29-27)20-12-18-8-17(9-19(18)13-20)11-23(32)10-16-1-3-26-21(7-16)15-30-31-26;26-25-4-1-15(14-29-25)9-21(30)10-16-7-17-11-19(12-18(17)8-16)22-5-6-28-24-3-2-20(27)13-23(22)24;26-19-1-3-21(29-14-19)13-22(30)9-15-7-16-10-18(11-17(16)8-15)23-5-6-28-25-4-2-20(27)12-24(23)25/h2-8,15-16,18-21H,9-14H2,1H3;2*1,3-10,17,20-23H,11-16H2;1-6,11,14,16-19H,7-10,12-13H2;1-7,14-15,17-20H,8-13H2,(H,30,31);1-6,13-14,16-19H,7-12H2;1-6,12,14-18H,7-11,13H2/t18?,19-,20+,21?;2*20?,21-,22+,23?;16?,17-,18+,19?;17?,18-,19+,20?;16?,17-,18+,19?;15?,16-,17+,18?
InChIKeyGCXWIXAQXYIBSV-XAAZVSGSSA-N
MW3005.46 g/mol
LogP42.81
Rot. Bonds35

About 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one

1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one (PubChem CID 163575315) has the molecular formula C188H178Cl2F9N13O9 and a molecular weight of 3005.46 g/mol. Its IUPAC name is 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one
PubChem CID163575315
Molecular FormulaC188H178Cl2F9N13O9
Molecular Weight3005.46 g/mol
Exact Mass3002.31
IUPAC Name1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one
SMILESC#Cc1ccc(CC(=O)CC2C[C@@H]3CC(c4ccnc5ccc(F)cc45)C[C@@H]3C2)cc1.C#Cc1ccc(CC(=O)CC2C[C@@H]3CC(c4ccnc5ccc(F)cc45)C[C@@H]3C2)cc1.Cn1ncc2cc(CC(=O)CC3C[C@@H]4CC(c5ccnc6ccc(F)cc56)C[C@@H]4C3)ccc21.O=C(Cc1ccc(Cl)cn1)CC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.O=C(Cc1ccc(Cl)nc1)CC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.O=C(Cc1ccc2[nH]ncc2c1)CC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.O=C(Cc1ccc2c(c1)OC(F)(F)O2)CC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1
InChIInChI=1S/C28H28FN3O.2C28H26FNO.C27H24F3NO3.C27H26FN3O.2C25H24ClFN2O/c1-32-28-5-2-17(8-22(28)16-31-32)11-24(33)12-18-9-19-13-21(14-20(19)10-18)25-6-7-30-27-4-3-23(29)15-26(25)27;2*1-2-18-3-5-19(6-4-18)13-25(31)14-20-11-21-15-23(16-22(21)12-20)26-9-10-30-28-8-7-24(29)17-27(26)28;28-20-2-3-24-23(14-20)22(5-6-31-24)19-12-17-7-16(8-18(17)13-19)10-21(32)9-15-1-4-25-26(11-15)34-27(29,30)33-25;28-22-2-4-27-25(14-22)24(5-6-29-27)20-12-18-8-17(9-19(18)13-20)11-23(32)10-16-1-3-26-21(7-16)15-30-31-26;26-25-4-1-15(14-29-25)9-21(30)10-16-7-17-11-19(12-18(17)8-16)22-5-6-28-24-3-2-20(27)13-23(22)24;26-19-1-3-21(29-14-19)13-22(30)9-15-7-16-10-18(11-17(16)8-15)23-5-6-28-25-4-2-20(27)12-24(23)25/h2-8,15-16,18-21H,9-14H2,1H3;2*1,3-10,17,20-23H,11-16H2;1-6,11,14,16-19H,7-10,12-13H2;1-7,14-15,17-20H,8-13H2,(H,30,31);1-6,13-14,16-19H,7-12H2;1-6,12,14-18H,7-11,13H2/t18?,19-,20+,21?;2*20?,21-,22+,23?;16?,17-,18+,19?;17?,18-,19+,20?;16?,17-,18+,19?;15?,16-,17+,18?
InChIKeyGCXWIXAQXYIBSV-XAAZVSGSSA-N
XLogP42.81
TPSA300.46 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003005.46
LogP ≤ 542.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one?
The IUPAC name of 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one (CID 163575315) is 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one.
What is the SMILES notation for 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one?
The canonical SMILES for 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one is C#Cc1ccc(CC(=O)CC2C[C@@H]3CC(c4ccnc5ccc(F)cc45)C[C@@H]3C2)cc1.C#Cc1ccc(CC(=O)CC2C[C@@H]3CC(c4ccnc5ccc(F)cc45)C[C@@H]3C2)cc1.Cn1ncc2cc(CC(=O)CC3C[C@@H]4CC(c5ccnc6ccc(F)cc56)C[C@@H]4C3)ccc21.O=C(Cc1ccc(Cl)cn1)CC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.O=C(Cc1ccc(Cl)nc1)CC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.O=C(Cc1ccc2[nH]ncc2c1)CC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.O=C(Cc1ccc2c(c1)OC(F)(F)O2)CC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one?
The InChIKey is GCXWIXAQXYIBSV-XAAZVSGSSA-N. The full InChI is InChI=1S/C28H28FN3O.2C28H26FNO.C27H24F3NO3.C27H26FN3O.2C25H24ClFN2O/c1-32-28-5-2-17(8-22(28)16-31-32)11-24(33)12-18-9-19-13-21(14-20(19)10-18)25-6-7-30-27-4-3-23(29)15-26(25)27;2*1-2-18-3-5-19(6-4-18)13-25(31)14-20-11-21-15-23(16-22(21)12-20)26-9-10-30-28-8-7-24(29)17-27(26)28;28-20-2-3-24-23(14-20)22(5-6-31-24)19-12-17-7-16(8-18(17)13-19)10-21(32)9-15-1-4-25-26(11-15)34-27(29,30)33-25;28-22-2-4-27-25(14-22)24(5-6-29-27)20-12-18-8-17(9-19(18)13-20)11-23(32)10-16-1-3-26-21(7-16)15-30-31-26;26-25-4-1-15(14-29-25)9-21(30)10-16-7-17-11-19(12-18(17)8-16)22-5-6-28-24-3-2-20(27)13-23(22)24;26-19-1-3-21(29-14-19)13-22(30)9-15-7-16-10-18(11-17(16)8-15)23-5-6-28-25-4-2-20(27)12-24(23)25/h2-8,15-16,18-21H,9-14H2,1H3;2*1,3-10,17,20-23H,11-16H2;1-6,11,14,16-19H,7-10,12-13H2;1-7,14-15,17-20H,8-13H2,(H,30,31);1-6,13-14,16-19H,7-12H2;1-6,12,14-18H,7-11,13H2/t18?,19-,20+,21?;2*20?,21-,22+,23?;16?,17-,18+,19?;17?,18-,19+,20?;16?,17-,18+,19?;15?,16-,17+,18?.
What are the key properties of 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one?
1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one has a molecular weight of 3005.46 g/mol, XLogP of 42.81, 35 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-one;bis(1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-ethynylphenyl)propan-2-one);1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1H-indazol-5-yl)propan-2-one;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(1-methylindazol-5-yl)propan-2-one is sourced from PubChem (CID 163575315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).