1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one

C16H20BrNO2 — CID 95160246

IUPAC1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one
SMILESO=C(CC[C@@H]1CCCO1)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C16H20BrNO2/c17-15-5-1-3-12-11-18(9-8-14(12)15)16(19)7-6-13-4-2-10-20-13/h1,3,5,13H,2,4,6-11H2/t13-/m0/s1
InChIKeySZSCFBPODBRMBH-ZDUSSCGKSA-N
MW338.25 g/mol
LogP3.29
Rot. Bonds3

About 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one

1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one (PubChem CID 95160246) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one
PubChem CID95160246
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one
SMILESO=C(CC[C@@H]1CCCO1)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C16H20BrNO2/c17-15-5-1-3-12-11-18(9-8-14(12)15)16(19)7-6-13-4-2-10-20-13/h1,3,5,13H,2,4,6-11H2/t13-/m0/s1
InChIKeySZSCFBPODBRMBH-ZDUSSCGKSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one with MolForge

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Related Compounds

5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128960292
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119764964
1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one
CID 155994981
1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 80661560
1-[3-(ethylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95766384
(1-aminocyclopentyl)-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119312752
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-2-ylmethanone
CID 119312734
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide
CID 113160227
1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one
CID 110069903
1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one
CID 63938684
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 55606502
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone
CID 119312758

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one?
The IUPAC name of 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one (CID 95160246) is 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one.
What is the SMILES notation for 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one?
The canonical SMILES for 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one is O=C(CC[C@@H]1CCCO1)N1CCc2c(Br)cccc2C1.
What is the InChIKey of 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one?
The InChIKey is SZSCFBPODBRMBH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-15-5-1-3-12-11-18(9-8-14(12)15)16(19)7-6-13-4-2-10-20-13/h1,3,5,13H,2,4,6-11H2/t13-/m0/s1.
What are the key properties of 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one?
1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one has a molecular weight of 338.25 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one is sourced from PubChem (CID 95160246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).