1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene

C24H27F3N2O2 — CID 155741996

IUPAC1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene
SMILESFc1cccc(F)c1F.O=C(OCC12CCN(CC1)CC2)N1CCc2ccccc2C1
InChIInChI=1S/C18H24N2O2.C6H3F3/c21-17(20-9-5-15-3-1-2-4-16(15)13-20)22-14-18-6-10-19(11-7-18)12-8-18;7-4-2-1-3-5(8)6(4)9/h1-4H,5-14H2;1-3H
InChIKeyUCXJPABCERGGBX-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.77
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene

1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene (PubChem CID 155741996) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene
PubChem CID155741996
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene
SMILESFc1cccc(F)c1F.O=C(OCC12CCN(CC1)CC2)N1CCc2ccccc2C1
InChIInChI=1S/C18H24N2O2.C6H3F3/c21-17(20-9-5-15-3-1-2-4-16(15)13-20)22-14-18-6-10-19(11-7-18)12-8-18;7-4-2-1-3-5(8)6(4)9/h1-4H,5-14H2;1-3H
InChIKeyUCXJPABCERGGBX-UHFFFAOYSA-N
XLogP4.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene
CID 155742006
1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397360
(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66653977
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 155397624
(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837
3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid
CID 56992670
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 110411008
3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
3,4-dihydro-1H-isoquinolin-2-yl-(3-fluoro-2-hydrazinylphenyl)methanone
CID 62661303
[1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 80599164

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene (CID 155741996) is 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene is Fc1cccc(F)c1F.O=C(OCC12CCN(CC1)CC2)N1CCc2ccccc2C1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene?
The InChIKey is UCXJPABCERGGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.C6H3F3/c21-17(20-9-5-15-3-1-2-4-16(15)13-20)22-14-18-6-10-19(11-7-18)12-8-18;7-4-2-1-3-5(8)6(4)9/h1-4H,5-14H2;1-3H.
What are the key properties of 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene?
1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene has a molecular weight of 432.49 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene is sourced from PubChem (CID 155741996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).