(3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C26H36FNO2 — CID 57143795

IUPAC(3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CC(Oc4ccc(F)cc4)C[C@H]3[C@H]12
InChIInChI=1S/C26H36FNO2/c1-16-13-22-26(3,12-10-23(29)28(22)4)20-9-11-25(2)15-19(14-21(25)24(16)20)30-18-7-5-17(27)6-8-18/h5-8,16,19-22,24H,9-15H2,1-4H3/t16?,19?,20-,21+,22?,24-,25-,26-/m1/s1
InChIKeyKUJNHOXEHINVPS-SURHNHEISA-N
MW413.58 g/mol
LogP5.68
Rot. Bonds2

About (3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 57143795) has the molecular formula C26H36FNO2 and a molecular weight of 413.58 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID57143795
Molecular FormulaC26H36FNO2
Molecular Weight413.58 g/mol
Exact Mass413.27
IUPAC Name(3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CC(Oc4ccc(F)cc4)C[C@H]3[C@H]12
InChIInChI=1S/C26H36FNO2/c1-16-13-22-26(3,12-10-23(29)28(22)4)20-9-11-25(2)15-19(14-21(25)24(16)20)30-18-7-5-17(27)6-8-18/h5-8,16,19-22,24H,9-15H2,1-4H3/t16?,19?,20-,21+,22?,24-,25-,26-/m1/s1
InChIKeyKUJNHOXEHINVPS-SURHNHEISA-N
XLogP5.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 57143795) is (3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CC(Oc4ccc(F)cc4)C[C@H]3[C@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is KUJNHOXEHINVPS-SURHNHEISA-N. The full InChI is InChI=1S/C26H36FNO2/c1-16-13-22-26(3,12-10-23(29)28(22)4)20-9-11-25(2)15-19(14-21(25)24(16)20)30-18-7-5-17(27)6-8-18/h5-8,16,19-22,24H,9-15H2,1-4H3/t16?,19?,20-,21+,22?,24-,25-,26-/m1/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 413.58 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aR)-2-(4-fluorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 57143795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).