(1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate

C59H67F2N3O10 — CID 162102246

IUPAC(1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](CC(=O)OCCO)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12.C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](N)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12.O=C1OCCO1
InChIInChI=1S/C30H34FNO5.C26H29FN2O2.C3H4O3/c1-18-29-26(10-8-24-7-6-21(17-32-24)20-3-2-4-23(31)15-20)25-9-5-19(14-28(34)36-12-11-33)13-22(25)16-27(29)30(35)37-18;1-15-25-23(22-9-6-20(28)12-18(22)13-24(25)26(30)31-15)10-8-21-7-5-17(14-29-21)16-3-2-4-19(27)11-16;4-3-5-1-2-6-3/h2-4,6-8,10,15,17-19,22,25-27,29,33H,5,9,11-14,16H2,1H3;2-5,7-8,10-11,14-15,18,20,22-25H,6,9,12-13,28H2,1H3;1-2H2/b2*10-8+;/t18-,19-,22+,25-,26+,27-,29+;15-,18+,20-,22-,23+,24-,25+;/m11./s1
InChIKeyZFAUCAGGELRVGN-DWFSKDDUSA-N
MW1016.19 g/mol
LogP10.05
Rot. Bonds10

About (1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate

(1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate (PubChem CID 162102246) has the molecular formula C59H67F2N3O10 and a molecular weight of 1016.19 g/mol. Its IUPAC name is (1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate.

Molecular Properties

Compound Name(1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate
PubChem CID162102246
Molecular FormulaC59H67F2N3O10
Molecular Weight1016.19 g/mol
Exact Mass1015.48
IUPAC Name(1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](CC(=O)OCCO)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12.C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](N)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12.O=C1OCCO1
InChIInChI=1S/C30H34FNO5.C26H29FN2O2.C3H4O3/c1-18-29-26(10-8-24-7-6-21(17-32-24)20-3-2-4-23(31)15-20)25-9-5-19(14-28(34)36-12-11-33)13-22(25)16-27(29)30(35)37-18;1-15-25-23(22-9-6-20(28)12-18(22)13-24(25)26(30)31-15)10-8-21-7-5-17(14-29-21)16-3-2-4-19(27)11-16;4-3-5-1-2-6-3/h2-4,6-8,10,15,17-19,22,25-27,29,33H,5,9,11-14,16H2,1H3;2-5,7-8,10-11,14-15,18,20,22-25H,6,9,12-13,28H2,1H3;1-2H2/b2*10-8+;/t18-,19-,22+,25-,26+,27-,29+;15-,18+,20-,22-,23+,24-,25+;/m11./s1
InChIKeyZFAUCAGGELRVGN-DWFSKDDUSA-N
XLogP10.05
TPSA186.46 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.19
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate?
The IUPAC name of (1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate (CID 162102246) is (1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate.
What is the SMILES notation for (1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate?
The canonical SMILES for (1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate is C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](CC(=O)OCCO)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12.C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](N)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12.O=C1OCCO1.
What is the InChIKey of (1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate?
The InChIKey is ZFAUCAGGELRVGN-DWFSKDDUSA-N. The full InChI is InChI=1S/C30H34FNO5.C26H29FN2O2.C3H4O3/c1-18-29-26(10-8-24-7-6-21(17-32-24)20-3-2-4-23(31)15-20)25-9-5-19(14-28(34)36-12-11-33)13-22(25)16-27(29)30(35)37-18;1-15-25-23(22-9-6-20(28)12-18(22)13-24(25)26(30)31-15)10-8-21-7-5-17(14-29-21)16-3-2-4-19(27)11-16;4-3-5-1-2-6-3/h2-4,6-8,10,15,17-19,22,25-27,29,33H,5,9,11-14,16H2,1H3;2-5,7-8,10-11,14-15,18,20,22-25H,6,9,12-13,28H2,1H3;1-2H2/b2*10-8+;/t18-,19-,22+,25-,26+,27-,29+;15-,18+,20-,22-,23+,24-,25+;/m11./s1.
What are the key properties of (1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate?
(1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate has a molecular weight of 1016.19 g/mol, XLogP of 10.05, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4aR,6R,8aR,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;1,3-dioxolan-2-one;2-hydroxyethyl 2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetate is sourced from PubChem (CID 162102246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).