(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

C25H35FN4O2 — CID 68946230

IUPAC(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
SMILESCC(NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C(F)=C[C@]4(C)[C@H]3CC[C@]12C)c1ncc[nH]1
InChIInChI=1S/C25H35FN4O2/c1-14(21-27-11-12-28-21)29-22(31)18-7-6-16-15-5-8-20-25(3,13-19(26)23(32)30(20)4)17(15)9-10-24(16,18)2/h11-18,20H,5-10H2,1-4H3,(H,27,28)(H,29,31)/t14?,15-,16-,17-,18+,20+,24-,25+/m0/s1
InChIKeyNAIXMDHTCYPGIB-NAIICMBZSA-N
MW442.58 g/mol
LogP4.14
Rot. Bonds3

About (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

(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 (PubChem CID 68946230) 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-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.

Molecular Properties

Compound Name(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
PubChem CID68946230
Molecular FormulaC25H35FN4O2
Molecular Weight442.58 g/mol
Exact Mass442.27
IUPAC Name(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
SMILESCC(NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C(F)=C[C@]4(C)[C@H]3CC[C@]12C)c1ncc[nH]1
InChIInChI=1S/C25H35FN4O2/c1-14(21-27-11-12-28-21)29-22(31)18-7-6-16-15-5-8-20-25(3,13-19(26)23(32)30(20)4)17(15)9-10-24(16,18)2/h11-18,20H,5-10H2,1-4H3,(H,27,28)(H,29,31)/t14?,15-,16-,17-,18+,20+,24-,25+/m0/s1
InChIKeyNAIXMDHTCYPGIB-NAIICMBZSA-N
XLogP4.14
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C(F)=C[C@]4(C)[C@H]3CC[C@]12C)c1ncc[nH]1.
What is the InChIKey of (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?
The InChIKey is NAIXMDHTCYPGIB-NAIICMBZSA-N. The full InChI is InChI=1S/C25H35FN4O2/c1-14(21-27-11-12-28-21)29-22(31)18-7-6-16-15-5-8-20-25(3,13-19(26)23(32)30(20)4)17(15)9-10-24(16,18)2/h11-18,20H,5-10H2,1-4H3,(H,27,28)(H,29,31)/t14?,15-,16-,17-,18+,20+,24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.58 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68946230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).