(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

C26H31F2NO2 — CID 10127169

IUPAC(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cc(F)cc(F)c5)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C26H31F2NO2/c1-25-9-7-23(30)29(3)22(25)5-4-19-20(25)6-8-26(2)21(19)13-16(24(26)31)10-15-11-17(27)14-18(28)12-15/h7,9-12,14,19-22,24,31H,4-6,8,13H2,1-3H3/b16-10+/t19-,20+,21+,22-,24+,25-,26+/m1/s1
InChIKeyOGKTZPPCIHRDMM-NTSMHBIDSA-N
MW427.54 g/mol
LogP4.96
Rot. Bonds1

About (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (PubChem CID 10127169) has the molecular formula C26H31F2NO2 and a molecular weight of 427.54 g/mol. Its IUPAC name is (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
PubChem CID10127169
Molecular FormulaC26H31F2NO2
Molecular Weight427.54 g/mol
Exact Mass427.23
IUPAC Name(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cc(F)cc(F)c5)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C26H31F2NO2/c1-25-9-7-23(30)29(3)22(25)5-4-19-20(25)6-8-26(2)21(19)13-16(24(26)31)10-15-11-17(27)14-18(28)12-15/h7,9-12,14,19-22,24,31H,4-6,8,13H2,1-3H3/b16-10+/t19-,20+,21+,22-,24+,25-,26+/m1/s1
InChIKeyOGKTZPPCIHRDMM-NTSMHBIDSA-N
XLogP4.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (CID 10127169) is (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cc(F)cc(F)c5)C[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is OGKTZPPCIHRDMM-NTSMHBIDSA-N. The full InChI is InChI=1S/C26H31F2NO2/c1-25-9-7-23(30)29(3)22(25)5-4-19-20(25)6-8-26(2)21(19)13-16(24(26)31)10-15-11-17(27)14-18(28)12-15/h7,9-12,14,19-22,24,31H,4-6,8,13H2,1-3H3/b16-10+/t19-,20+,21+,22-,24+,25-,26+/m1/s1.
What are the key properties of (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 427.54 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 10127169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).