(4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

C26H22F6N2O — CID 54475496

IUPAC(4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(-c4cc(C(F)(F)F)nc5c(C(F)(F)F)cccc45)cc3CC[C@@H]12
InChIInChI=1S/C26H22F6N2O/c1-24-11-10-22(35)34(2)21(24)9-7-15-12-14(6-8-18(15)24)17-13-20(26(30,31)32)33-23-16(17)4-3-5-19(23)25(27,28)29/h3-6,8,12-13,21H,7,9-11H2,1-2H3/t21-,24-/m1/s1
InChIKeyXLGYHJSLLSBWNE-ZJSXRUAMSA-N
MW492.46 g/mol
LogP6.76
Rot. Bonds1

About (4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

(4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (PubChem CID 54475496) has the molecular formula C26H22F6N2O and a molecular weight of 492.46 g/mol. Its IUPAC name is (4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
PubChem CID54475496
Molecular FormulaC26H22F6N2O
Molecular Weight492.46 g/mol
Exact Mass492.16
IUPAC Name(4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(-c4cc(C(F)(F)F)nc5c(C(F)(F)F)cccc45)cc3CC[C@@H]12
InChIInChI=1S/C26H22F6N2O/c1-24-11-10-22(35)34(2)21(24)9-7-15-12-14(6-8-18(15)24)17-13-20(26(30,31)32)33-23-16(17)4-3-5-19(23)25(27,28)29/h3-6,8,12-13,21H,7,9-11H2,1-2H3/t21-,24-/m1/s1
InChIKeyXLGYHJSLLSBWNE-ZJSXRUAMSA-N
XLogP6.76
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (CID 54475496) is (4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is CN1C(=O)CC[C@]2(C)c3ccc(-c4cc(C(F)(F)F)nc5c(C(F)(F)F)cccc45)cc3CC[C@@H]12.
What is the InChIKey of (4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is XLGYHJSLLSBWNE-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H22F6N2O/c1-24-11-10-22(35)34(2)21(24)9-7-15-12-14(6-8-18(15)24)17-13-20(26(30,31)32)33-23-16(17)4-3-5-19(23)25(27,28)29/h3-6,8,12-13,21H,7,9-11H2,1-2H3/t21-,24-/m1/s1.
What are the key properties of (4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
(4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 492.46 g/mol, XLogP of 6.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-8-[2,8-bis(trifluoromethyl)quinolin-4-yl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 54475496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).