N-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide

C26H37F7N2O2 — CID 22873590

IUPACN-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCC(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H37F7N2O2/c1-14(13-34-21(37)24(27,28)25(29,30)26(31,32)33)16-6-7-17-15-5-8-19-23(3,12-10-20(36)35(19)4)18(15)9-11-22(16,17)2/h14-19H,5-13H2,1-4H3,(H,34,37)/t14?,15-,16+,17-,18-,19+,22+,23+/m0/s1
InChIKeyBUMWKHOOAGRUMR-JTCIMZKJSA-N
MW542.58 g/mol
LogP6.05
Rot. Bonds5

About N-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 22873590) has the molecular formula C26H37F7N2O2 and a molecular weight of 542.58 g/mol. Its IUPAC name is N-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID22873590
Molecular FormulaC26H37F7N2O2
Molecular Weight542.58 g/mol
Exact Mass542.27
IUPAC NameN-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCC(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H37F7N2O2/c1-14(13-34-21(37)24(27,28)25(29,30)26(31,32)33)16-6-7-17-15-5-8-19-23(3,12-10-20(36)35(19)4)18(15)9-11-22(16,17)2/h14-19H,5-13H2,1-4H3,(H,34,37)/t14?,15-,16+,17-,18-,19+,22+,23+/m0/s1
InChIKeyBUMWKHOOAGRUMR-JTCIMZKJSA-N
XLogP6.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide with MolForge

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Related Compounds

(3R)-3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]butanenitrile
CID 18660529
1-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-3-methylurea
CID 22871968
1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate
CID 22870629
2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid
CID 22862564
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-[3-(trifluoromethyl)but-3-en-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67693305
(1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 22870639
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-(4,4,4-trifluoro-3-methylbutan-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67693610
(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-propan-2-yl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 118718167
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 22862509
1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl tridecanoate
CID 22870641
(9aR,11aR)-1,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 71056442
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1,1,1-trifluoro-3-methylbut-3-en-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67693341

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 22873590) is N-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide is CC(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of N-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is BUMWKHOOAGRUMR-JTCIMZKJSA-N. The full InChI is InChI=1S/C26H37F7N2O2/c1-14(13-34-21(37)24(27,28)25(29,30)26(31,32)33)16-6-7-17-15-5-8-19-23(3,12-10-20(36)35(19)4)18(15)9-11-22(16,17)2/h14-19H,5-13H2,1-4H3,(H,34,37)/t14?,15-,16+,17-,18-,19+,22+,23+/m0/s1.
What are the key properties of N-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 542.58 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 22873590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).