(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

C25H33FN2O2S — CID 10288266

IUPAC(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
SMILESCN1C(=O)C(F)=C[C@]2(C)C3CC[C@]4(C)[C@@H](C(=O)NCc5ccsc5)CC[C@H]4C3CC[C@@H]12
InChIInChI=1S/C25H33FN2O2S/c1-24-10-8-18-16(4-7-21-25(18,2)12-20(26)23(30)28(21)3)17(24)5-6-19(24)22(29)27-13-15-9-11-31-14-15/h9,11-12,14,16-19,21H,4-8,10,13H2,1-3H3,(H,27,29)/t16?,17-,18?,19+,21+,24-,25+/m0/s1
InChIKeyAQDGATUSWHPALW-ZWKZYIPLSA-N
MW444.62 g/mol
LogP4.92
Rot. Bonds3

About (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

(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 (PubChem CID 10288266) has the molecular formula C25H33FN2O2S and a molecular weight of 444.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10288266
Molecular FormulaC25H33FN2O2S
Molecular Weight444.62 g/mol
Exact Mass444.22
IUPAC Name(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
SMILESCN1C(=O)C(F)=C[C@]2(C)C3CC[C@]4(C)[C@@H](C(=O)NCc5ccsc5)CC[C@H]4C3CC[C@@H]12
InChIInChI=1S/C25H33FN2O2S/c1-24-10-8-18-16(4-7-21-25(18,2)12-20(26)23(30)28(21)3)17(24)5-6-19(24)22(29)27-13-15-9-11-31-14-15/h9,11-12,14,16-19,21H,4-8,10,13H2,1-3H3,(H,27,29)/t16?,17-,18?,19+,21+,24-,25+/m0/s1
InChIKeyAQDGATUSWHPALW-ZWKZYIPLSA-N
XLogP4.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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,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)-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
(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
(3aS,3bS,9aR,9bR,11aS)-N-[(3,4-difluorophenyl)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 69355132
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(3-methoxyphenyl)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 10114859
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-N-(2-methylpropyl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57033704
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2-(3-fluorophenyl)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 10275846
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-benzyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide
CID 70253111
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-[2-(1,1-difluoroethyl)phenyl]acetyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 167609098
(3aS,3bS,9aR,9bR,11aS)-N-(4-fluorophenyl)-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-carboxamide
CID 69356109

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)C(F)=C[C@]2(C)C3CC[C@]4(C)[C@@H](C(=O)NCc5ccsc5)CC[C@H]4C3CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is AQDGATUSWHPALW-ZWKZYIPLSA-N. The full InChI is InChI=1S/C25H33FN2O2S/c1-24-10-8-18-16(4-7-21-25(18,2)12-20(26)23(30)28(21)3)17(24)5-6-19(24)22(29)27-13-15-9-11-31-14-15/h9,11-12,14,16-19,21H,4-8,10,13H2,1-3H3,(H,27,29)/t16?,17-,18?,19+,21+,24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.62 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10288266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).