1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-2-one

C27H30F4N4O — CID 169082492

IUPAC1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-2-one
SMILESO=C(C(c1ccc2c(c1)CNCC2)N1CC(F)(F)C1)C(c1ccc2c(c1)CNCC2)N1CC(F)(F)C1
InChIInChI=1S/C27H30F4N4O/c28-26(29)13-34(14-26)23(19-3-1-17-5-7-32-11-21(17)9-19)25(36)24(35-15-27(30,31)16-35)20-4-2-18-6-8-33-12-22(18)10-20/h1-4,9-10,23-24,32-33H,5-8,11-16H2
InChIKeyCCBJORHGAJDBFZ-UHFFFAOYSA-N
MW502.56 g/mol
LogP3.23
Rot. Bonds6

About 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-2-one

1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-2-one (PubChem CID 169082492) has the molecular formula C27H30F4N4O and a molecular weight of 502.56 g/mol. Its IUPAC name is 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-2-one
PubChem CID169082492
Molecular FormulaC27H30F4N4O
Molecular Weight502.56 g/mol
Exact Mass502.24
IUPAC Name1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-2-one
SMILESO=C(C(c1ccc2c(c1)CNCC2)N1CC(F)(F)C1)C(c1ccc2c(c1)CNCC2)N1CC(F)(F)C1
InChIInChI=1S/C27H30F4N4O/c28-26(29)13-34(14-26)23(19-3-1-17-5-7-32-11-21(17)9-19)25(36)24(35-15-27(30,31)16-35)20-4-2-18-6-8-33-12-22(18)10-20/h1-4,9-10,23-24,32-33H,5-8,11-16H2
InChIKeyCCBJORHGAJDBFZ-UHFFFAOYSA-N
XLogP3.23
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride
CID 169082508
2,2,2-trifluoro-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanol
CID 58629591
2-(1,2,3,4-tetrahydroisoquinolin-6-yl)propanoic acid
CID 135337281
1-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-yn-1-ol
CID 91091154
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid
CID 116682378
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide;hydrochloride
CID 119581054
1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
CID 121334078
(3,3-difluoroazetidin-1-yl)-(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)methanone;hydrochloride
CID 162440776
ethane;5-propan-2-yl-2,3-dihydro-1H-isoindole
CID 161239828
7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;7-propan-2-yl-1,2,3,4-tetrahydroquinoline
CID 170791399
1-(4-fluorophenyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 63901955

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-2-one?
The IUPAC name of 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-2-one (CID 169082492) is 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-2-one.
What is the SMILES notation for 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-2-one?
The canonical SMILES for 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-2-one is O=C(C(c1ccc2c(c1)CNCC2)N1CC(F)(F)C1)C(c1ccc2c(c1)CNCC2)N1CC(F)(F)C1.
What is the InChIKey of 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-2-one?
The InChIKey is CCBJORHGAJDBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4O/c28-26(29)13-34(14-26)23(19-3-1-17-5-7-32-11-21(17)9-19)25(36)24(35-15-27(30,31)16-35)20-4-2-18-6-8-33-12-22(18)10-20/h1-4,9-10,23-24,32-33H,5-8,11-16H2.
What are the key properties of 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-2-one?
1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-2-one has a molecular weight of 502.56 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1,2,3,4-tetrahydroisoquinolin-7-yl)propan-2-one is sourced from PubChem (CID 169082492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).