(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

C28H37FN4O2 — CID 10217482

IUPAC(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
SMILESCN1C(=O)[C@H](F)C[C@]2(C)C3CC[C@]4(C)[C@@H](C(=O)NCc5nc6ccccc6[nH]5)CC[C@H]4C3CC[C@@H]12
InChIInChI=1S/C28H37FN4O2/c1-27-13-12-18-16(8-11-23-28(18,2)14-20(29)26(35)33(23)3)17(27)9-10-19(27)25(34)30-15-24-31-21-6-4-5-7-22(21)32-24/h4-7,16-20,23H,8-15H2,1-3H3,(H,30,34)(H,31,32)/t16?,17-,18?,19+,20+,23+,27-,28+/m0/s1
InChIKeyRLMJXZRHMYGRCK-WLCAVJRYSA-N
MW480.63 g/mol
LogP4.61
Rot. Bonds3

About (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

(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 (PubChem CID 10217482) has the molecular formula C28H37FN4O2 and a molecular weight of 480.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10217482
Molecular FormulaC28H37FN4O2
Molecular Weight480.63 g/mol
Exact Mass480.29
IUPAC Name(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
SMILESCN1C(=O)[C@H](F)C[C@]2(C)C3CC[C@]4(C)[C@@H](C(=O)NCc5nc6ccccc6[nH]5)CC[C@H]4C3CC[C@@H]12
InChIInChI=1S/C28H37FN4O2/c1-27-13-12-18-16(8-11-23-28(18,2)14-20(29)26(35)33(23)3)17(27)9-10-19(27)25(34)30-15-24-31-21-6-4-5-7-22(21)32-24/h4-7,16-20,23H,8-15H2,1-3H3,(H,30,34)(H,31,32)/t16?,17-,18?,19+,20+,23+,27-,28+/m0/s1
InChIKeyRLMJXZRHMYGRCK-WLCAVJRYSA-N
XLogP4.61
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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,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
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,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 91451529
(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
(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
(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,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
N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide
CID 47178137
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)[C@H](F)C[C@]2(C)C3CC[C@]4(C)[C@@H](C(=O)NCc5nc6ccccc6[nH]5)CC[C@H]4C3CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is RLMJXZRHMYGRCK-WLCAVJRYSA-N. The full InChI is InChI=1S/C28H37FN4O2/c1-27-13-12-18-16(8-11-23-28(18,2)14-20(29)26(35)33(23)3)17(27)9-10-19(27)25(34)30-15-24-31-21-6-4-5-7-22(21)32-24/h4-7,16-20,23H,8-15H2,1-3H3,(H,30,34)(H,31,32)/t16?,17-,18?,19+,20+,23+,27-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.63 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10217482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).