(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

C25H35FN4O2 — CID 68946228

IUPAC(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
SMILESCN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nccn5C)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C25H35FN4O2/c1-24-10-9-17-15(5-8-20-25(17,2)13-19(26)23(32)30(20)4)16(24)6-7-18(24)22(31)28-14-21-27-11-12-29(21)3/h11-13,15-18,20H,5-10,14H2,1-4H3,(H,28,31)/t15-,16-,17-,18+,20+,24-,25+/m0/s1
InChIKeyUPAVSXFFNGEYSB-VQUCEBQCSA-N
MW442.58 g/mol
LogP3.59
Rot. Bonds3

About (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

(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 (PubChem CID 68946228) has the molecular formula C25H35FN4O2 and a molecular weight of 442.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68946228
Molecular FormulaC25H35FN4O2
Molecular Weight442.58 g/mol
Exact Mass442.27
IUPAC Name(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
SMILESCN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nccn5C)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C25H35FN4O2/c1-24-10-9-17-15(5-8-20-25(17,2)13-19(26)23(32)30(20)4)16(24)6-7-18(24)22(31)28-14-21-27-11-12-29(21)3/h11-13,15-18,20H,5-10,14H2,1-4H3,(H,28,31)/t15-,16-,17-,18+,20+,24-,25+/m0/s1
InChIKeyUPAVSXFFNGEYSB-VQUCEBQCSA-N
XLogP3.59
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 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,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,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
(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-[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,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
(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
(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,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-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
N,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 22953163
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nccn5C)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is UPAVSXFFNGEYSB-VQUCEBQCSA-N. The full InChI is InChI=1S/C25H35FN4O2/c1-24-10-9-17-15(5-8-20-25(17,2)13-19(26)23(32)30(20)4)16(24)6-7-18(24)22(31)28-14-21-27-11-12-29(21)3/h11-13,15-18,20H,5-10,14H2,1-4H3,(H,28,31)/t15-,16-,17-,18+,20+,24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.58 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68946228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).