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

C21H30FNO3 — CID 58752667

IUPACmethyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C(F)=C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C21H30FNO3/c1-20-10-9-14-12(13(20)6-7-15(20)19(25)26-4)5-8-17-21(14,2)11-16(22)18(24)23(17)3/h11-15,17H,5-10H2,1-4H3/t12-,13-,14?,15+,17+,20-,21+/m0/s1
InChIKeyQBICUTLRKTYKCH-WGKQULLWSA-N
MW363.47 g/mol
LogP3.71
Rot. Bonds1

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

methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate (PubChem CID 58752667) has the molecular formula C21H30FNO3 and a molecular weight of 363.47 g/mol. Its IUPAC name is methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
PubChem CID58752667
Molecular FormulaC21H30FNO3
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Namemethyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C(F)=C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C21H30FNO3/c1-20-10-9-14-12(13(20)6-7-15(20)19(25)26-4)5-8-17-21(14,2)11-16(22)18(24)23(17)3/h11-15,17H,5-10H2,1-4H3/t12-,13-,14?,15+,17+,20-,21+/m0/s1
InChIKeyQBICUTLRKTYKCH-WGKQULLWSA-N
XLogP3.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate with MolForge

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Related Compounds

(3aS,3bS,5aS,9aS,9bS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
CID 138108763
(1S,3aS,3bS,5aR,9aS,9bS,11aS)-8-fluoro-N-(3-fluorophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 68945956
(3aS,3bS,9aS,9bR,11aS)-8-fluoro-N-[(2-fluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 68945804
(1S,3aS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-3-ylmethyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 10288266
(1S,3aS,3bS,5aR,9aS,9bS,11aS)-8-fluoro-6,9a,11a-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 68946228
(1S,3aS,3bS,5aR,9aS,9bS,11aS)-8-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 68946230
(1S,3aS,3bS,5aR,9aS,9bS,11aS)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 18439339
methyl (1R,3aR,3bR,5aS,9aS,9bR,11aR)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
CID 164662553
(1S,3aS,5aR,9aS,11aS)-N-(3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 70912205
(3aS,3bS,9aS,9bR,11aS)-8-fluoro-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 68940596
(1S,3aS,5aR,9aS,11aS)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 10239324
methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 11002070

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate?
The IUPAC name of methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate (CID 58752667) is methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate.
What is the SMILES notation for methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate?
The canonical SMILES for methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate is COC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C(F)=C[C@]4(C)C3CC[C@]12C.
What is the InChIKey of methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate?
The InChIKey is QBICUTLRKTYKCH-WGKQULLWSA-N. The full InChI is InChI=1S/C21H30FNO3/c1-20-10-9-14-12(13(20)6-7-15(20)19(25)26-4)5-8-17-21(14,2)11-16(22)18(24)23(17)3/h11-15,17H,5-10H2,1-4H3/t12-,13-,14?,15+,17+,20-,21+/m0/s1.
What are the key properties of methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate?
methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate has a molecular weight of 363.47 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate is sourced from PubChem (CID 58752667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).