methyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate

C21H32FNO3 — CID 91240304

IUPACmethyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
SMILESCOC(=O)C1(F)CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C21H32FNO3/c1-19-10-9-17(24)23(3)16(19)6-5-13-14(19)7-11-20(2)15(13)8-12-21(20,22)18(25)26-4/h13-16H,5-12H2,1-4H3/t13-,14-,15+,16?,19-,20+,21?/m1/s1
InChIKeyVNKRGXNLNJYOIU-PHSNVMMGSA-N
MW365.49 g/mol
LogP3.73
Rot. Bonds1

About methyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate

methyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate (PubChem CID 91240304) has the molecular formula C21H32FNO3 and a molecular weight of 365.49 g/mol. Its IUPAC name is methyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
PubChem CID91240304
Molecular FormulaC21H32FNO3
Molecular Weight365.49 g/mol
Exact Mass365.24
IUPAC Namemethyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
SMILESCOC(=O)C1(F)CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C21H32FNO3/c1-19-10-9-17(24)23(3)16(19)6-5-13-14(19)7-11-20(2)15(13)8-12-21(20,22)18(25)26-4/h13-16H,5-12H2,1-4H3/t13-,14-,15+,16?,19-,20+,21?/m1/s1
InChIKeyVNKRGXNLNJYOIU-PHSNVMMGSA-N
XLogP3.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate 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
(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,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-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 70170236
(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
2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid
CID 22862564
(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-propan-2-yl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 118718167
(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
methyl 5-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]amino]-2,2-dimethyl-5-oxopentanoate
CID 67723820
N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2,3-difluorobenzamide
CID 57276679
1-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-tert-butylurea
CID 57221987
1-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-3-methylurea
CID 22871968
(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

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate?
The IUPAC name of methyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate (CID 91240304) is methyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate.
What is the SMILES notation for methyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate?
The canonical SMILES for methyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate is COC(=O)C1(F)CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of methyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate?
The InChIKey is VNKRGXNLNJYOIU-PHSNVMMGSA-N. The full InChI is InChI=1S/C21H32FNO3/c1-19-10-9-17(24)23(3)16(19)6-5-13-14(19)7-11-20(2)15(13)8-12-21(20,22)18(25)26-4/h13-16H,5-12H2,1-4H3/t13-,14-,15+,16?,19-,20+,21?/m1/s1.
What are the key properties of methyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate?
methyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate has a molecular weight of 365.49 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,3bR,9aR,9bR,11aS)-1-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate is sourced from PubChem (CID 91240304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).