(1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

C25H35FN2O2S — CID 10127466

IUPAC(1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCN1C(=O)[C@H](F)C[C@]2(C)C3CC[C@]4(C)[C@@H](C(=O)NCc5cccs5)CC[C@H]4C3CC[C@@H]12
InChIInChI=1S/C25H35FN2O2S/c1-24-11-10-18-16(6-9-21-25(18,2)13-20(26)23(30)28(21)3)17(24)7-8-19(24)22(29)27-14-15-5-4-12-31-15/h4-5,12,16-21H,6-11,13-14H2,1-3H3,(H,27,29)/t16?,17-,18?,19+,20+,21+,24-,25+/m0/s1
InChIKeyHLAYPCOMWNFXIN-ADXNZXHPSA-N
MW446.63 g/mol
LogP4.79
Rot. Bonds3

About (1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 10127466) has the molecular formula C25H35FN2O2S and a molecular weight of 446.63 g/mol. Its IUPAC name is (1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
PubChem CID10127466
Molecular FormulaC25H35FN2O2S
Molecular Weight446.63 g/mol
Exact Mass446.24
IUPAC Name(1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCN1C(=O)[C@H](F)C[C@]2(C)C3CC[C@]4(C)[C@@H](C(=O)NCc5cccs5)CC[C@H]4C3CC[C@@H]12
InChIInChI=1S/C25H35FN2O2S/c1-24-11-10-18-16(6-9-21-25(18,2)13-20(26)23(30)28(21)3)17(24)7-8-19(24)22(29)27-14-15-5-4-12-31-15/h4-5,12,16-21H,6-11,13-14H2,1-3H3,(H,27,29)/t16?,17-,18?,19+,20+,21+,24-,25+/m0/s1
InChIKeyHLAYPCOMWNFXIN-ADXNZXHPSA-N
XLogP4.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide with MolForge

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Related Compounds

(1S,3aS,5aR,8R,9aR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-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-carboxamide
CID 10217482
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
(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
(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
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(pyridin-3-ylmethyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69354663
(1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67676435
(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
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67750555
(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
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
CID 70255760
(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

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 10127466) is (1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is CN1C(=O)[C@H](F)C[C@]2(C)C3CC[C@]4(C)[C@@H](C(=O)NCc5cccs5)CC[C@H]4C3CC[C@@H]12.
What is the InChIKey of (1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is HLAYPCOMWNFXIN-ADXNZXHPSA-N. The full InChI is InChI=1S/C25H35FN2O2S/c1-24-11-10-18-16(6-9-21-25(18,2)13-20(26)23(30)28(21)3)17(24)7-8-19(24)22(29)27-14-15-5-4-12-31-15/h4-5,12,16-21H,6-11,13-14H2,1-3H3,(H,27,29)/t16?,17-,18?,19+,20+,21+,24-,25+/m0/s1.
What are the key properties of (1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
(1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 446.63 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5aR,8R,9aR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-N-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 10127466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).