(1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C21H32BrNO — CID 69437291

IUPAC(1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESC/C(Br)=C1\CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H32BrNO/c1-13(22)15-6-7-16-14-5-8-18-21(3,12-10-19(24)23(18)4)17(14)9-11-20(15,16)2/h14,16-18H,5-12H2,1-4H3/b15-13-/t14-,16-,17+,18?,20+,21+/m0/s1
InChIKeyDRBPTXGVEVVGBN-HHPVPBMMSA-N
MW394.40 g/mol
LogP5.52
Rot. Bonds

About (1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 69437291) has the molecular formula C21H32BrNO and a molecular weight of 394.40 g/mol. Its IUPAC name is (1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID69437291
Molecular FormulaC21H32BrNO
Molecular Weight394.40 g/mol
Exact Mass393.17
IUPAC Name(1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESC/C(Br)=C1\CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H32BrNO/c1-13(22)15-6-7-16-14-5-8-18-21(3,12-10-19(24)23(18)4)17(14)9-11-20(15,16)2/h14,16-18H,5-12H2,1-4H3/b15-13-/t14-,16-,17+,18?,20+,21+/m0/s1
InChIKeyDRBPTXGVEVVGBN-HHPVPBMMSA-N
XLogP5.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.40
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-1,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 57174037
(9aR,11aR)-1,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 71056442
(3aS,3bS,9aR,9bR,11aR)-2,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57089441
(3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-3a,3b,4,5,5a,8,9,9b,10,11-decahydro-3H-indeno[5,4-f]quinolin-7-one
CID 11289197
(3aS,3bR,9aR,9bR,11aS)-1-ethynyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 87643877
(3aS,3bR,9aR,9bR,11aS)-2-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57170164
(1E,3aS,3bS,5aR,9aR,9bS,11aS)-1-[(2-chlorophenyl)methylidene]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 67619167
(1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(pyrazin-2-ylmethylidene)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 67619158
(1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 67685541
(1S,3R,3aS,3bR,5aR,9aR,9bS,11aR)-1,3,6,9a,11a-pentamethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67650643
2,7,16-trimethyl-4-oxa-7-azatetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione
CID 76532799
N-[(1S,2R,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-propan-2-yl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]acetamide
CID 67727445

Frequently Asked Questions

What is the IUPAC name of (1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 69437291) is (1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is C/C(Br)=C1\CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is DRBPTXGVEVVGBN-HHPVPBMMSA-N. The full InChI is InChI=1S/C21H32BrNO/c1-13(22)15-6-7-16-14-5-8-18-21(3,12-10-19(24)23(18)4)17(14)9-11-20(15,16)2/h14,16-18H,5-12H2,1-4H3/b15-13-/t14-,16-,17+,18?,20+,21+/m0/s1.
What are the key properties of (1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 394.40 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 69437291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).