2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone

C30H36F3N3O2 — CID 155006039

IUPAC2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone
SMILESO=C(N1CCc2cccc3c2C1CCC3NCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)C(F)(F)F
InChIInChI=1S/C30H36F3N3O2/c31-30(32,33)27(37)36-18-11-21-6-5-7-22-23(9-10-24(36)26(21)22)34-17-14-28(25-8-1-4-16-35-25)15-19-38-29(20-28)12-2-3-13-29/h1,4-8,16,23-24,34H,2-3,9-15,17-20H2/t23?,24?,28-/m1/s1
InChIKeyQZQBTNZRBZEZFD-IGSWUVHTSA-N
MW527.63 g/mol
LogP5.95
Rot. Bonds5

About 2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone

2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone (PubChem CID 155006039) has the molecular formula C30H36F3N3O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone
PubChem CID155006039
Molecular FormulaC30H36F3N3O2
Molecular Weight527.63 g/mol
Exact Mass527.28
IUPAC Name2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone
SMILESO=C(N1CCc2cccc3c2C1CCC3NCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)C(F)(F)F
InChIInChI=1S/C30H36F3N3O2/c31-30(32,33)27(37)36-18-11-21-6-5-7-22-23(9-10-24(36)26(21)22)34-17-14-28(25-8-1-4-16-35-25)15-19-38-29(20-28)12-2-3-13-29/h1,4-8,16,23-24,34H,2-3,9-15,17-20H2/t23?,24?,28-/m1/s1
InChIKeyQZQBTNZRBZEZFD-IGSWUVHTSA-N
XLogP5.95
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone (CID 155006039) is 2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone is O=C(N1CCc2cccc3c2C1CCC3NCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone?
The InChIKey is QZQBTNZRBZEZFD-IGSWUVHTSA-N. The full InChI is InChI=1S/C30H36F3N3O2/c31-30(32,33)27(37)36-18-11-21-6-5-7-22-23(9-10-24(36)26(21)22)34-17-14-28(25-8-1-4-16-35-25)15-19-38-29(20-28)12-2-3-13-29/h1,4-8,16,23-24,34H,2-3,9-15,17-20H2/t23?,24?,28-/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone?
2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone has a molecular weight of 527.63 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[7-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-1-yl]ethanone is sourced from PubChem (CID 155006039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).