(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

C19H18F2N2O — CID 146146589

IUPAC(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2CN1)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C19H18F2N2O/c20-16-5-6-17(21)15-11-23(8-7-14(15)16)19(24)18-9-12-3-1-2-4-13(12)10-22-18/h1-6,18,22H,7-11H2/t18-/m0/s1
InChIKeyXESFESPEAHNLNE-SFHVURJKSA-N
MW328.36 g/mol
LogP2.56
Rot. Bonds1

About (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (PubChem CID 146146589) has the molecular formula C19H18F2N2O and a molecular weight of 328.36 g/mol. Its IUPAC name is (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.

Molecular Properties

Compound Name(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
PubChem CID146146589
Molecular FormulaC19H18F2N2O
Molecular Weight328.36 g/mol
Exact Mass328.14
IUPAC Name(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2CN1)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C19H18F2N2O/c20-16-5-6-17(21)15-11-23(8-7-14(15)16)19(24)18-9-12-3-1-2-4-13(12)10-22-18/h1-6,18,22H,7-11H2/t18-/m0/s1
InChIKeyXESFESPEAHNLNE-SFHVURJKSA-N
XLogP2.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-3,4,6,7-tetrahydrofuro[3,4-c]pyridin-1-one
CID 126613361
4-(5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-2-one
CID 71974263
1,2,3,4-tetrahydroisoquinolin-3-yl-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 119280550
(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 103796727
(2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 104896483
5-azaspiro[2.4]heptan-5-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 169157630
(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 96999767

Frequently Asked Questions

What is the IUPAC name of (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The IUPAC name of (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (CID 146146589) is (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.
What is the SMILES notation for (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The canonical SMILES for (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is O=C([C@@H]1Cc2ccccc2CN1)N1CCc2c(F)ccc(F)c2C1.
What is the InChIKey of (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The InChIKey is XESFESPEAHNLNE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18F2N2O/c20-16-5-6-17(21)15-11-23(8-7-14(15)16)19(24)18-9-12-3-1-2-4-13(12)10-22-18/h1-6,18,22H,7-11H2/t18-/m0/s1.
What are the key properties of (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone has a molecular weight of 328.36 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is sourced from PubChem (CID 146146589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).