(3S,11bS)-3-butyl-3-deuterio-9-(trifluoromethyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-one

C18H22F3NO — CID 59863283

IUPAC(3S,11bS)-3-butyl-3-deuterio-9-(trifluoromethyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-one
SMILES[2H][C@]1(CCCC)CN2CCc3cc(C(F)(F)F)ccc3[C@@H]2CC1=O
InChIInChI=1S/C18H22F3NO/c1-2-3-4-13-11-22-8-7-12-9-14(18(19,20)21)5-6-15(12)16(22)10-17(13)23/h5-6,9,13,16H,2-4,7-8,10-11H2,1H3/t13-,16-/m0/s1/i13D
InChIKeyRVQFWJICSXWJIQ-HWUOKRRUSA-N
MW326.38 g/mol
LogP4.38
Rot. Bonds3

About (3S,11bS)-3-butyl-3-deuterio-9-(trifluoromethyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-one

(3S,11bS)-3-butyl-3-deuterio-9-(trifluoromethyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-one (PubChem CID 59863283) has the molecular formula C18H22F3NO and a molecular weight of 326.38 g/mol. Its IUPAC name is (3S,11bS)-3-butyl-3-deuterio-9-(trifluoromethyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-one.

Molecular Properties

Compound Name(3S,11bS)-3-butyl-3-deuterio-9-(trifluoromethyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-one
PubChem CID59863283
Molecular FormulaC18H22F3NO
Molecular Weight326.38 g/mol
Exact Mass326.17
IUPAC Name(3S,11bS)-3-butyl-3-deuterio-9-(trifluoromethyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-one
SMILES[2H][C@]1(CCCC)CN2CCc3cc(C(F)(F)F)ccc3[C@@H]2CC1=O
InChIInChI=1S/C18H22F3NO/c1-2-3-4-13-11-22-8-7-12-9-14(18(19,20)21)5-6-15(12)16(22)10-17(13)23/h5-6,9,13,16H,2-4,7-8,10-11H2,1H3/t13-,16-/m0/s1/i13D
InChIKeyRVQFWJICSXWJIQ-HWUOKRRUSA-N
XLogP4.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,11bS)-3-butyl-3-deuterio-9-(trifluoromethyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-one?
The IUPAC name of (3S,11bS)-3-butyl-3-deuterio-9-(trifluoromethyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-one (CID 59863283) is (3S,11bS)-3-butyl-3-deuterio-9-(trifluoromethyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-one.
What is the SMILES notation for (3S,11bS)-3-butyl-3-deuterio-9-(trifluoromethyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-one?
The canonical SMILES for (3S,11bS)-3-butyl-3-deuterio-9-(trifluoromethyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-one is [2H][C@]1(CCCC)CN2CCc3cc(C(F)(F)F)ccc3[C@@H]2CC1=O.
What is the InChIKey of (3S,11bS)-3-butyl-3-deuterio-9-(trifluoromethyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-one?
The InChIKey is RVQFWJICSXWJIQ-HWUOKRRUSA-N. The full InChI is InChI=1S/C18H22F3NO/c1-2-3-4-13-11-22-8-7-12-9-14(18(19,20)21)5-6-15(12)16(22)10-17(13)23/h5-6,9,13,16H,2-4,7-8,10-11H2,1H3/t13-,16-/m0/s1/i13D.
What are the key properties of (3S,11bS)-3-butyl-3-deuterio-9-(trifluoromethyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-one?
(3S,11bS)-3-butyl-3-deuterio-9-(trifluoromethyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-one has a molecular weight of 326.38 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11bS)-3-butyl-3-deuterio-9-(trifluoromethyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-one is sourced from PubChem (CID 59863283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).