(4S)-8-bromo-2-methyl-4-phenyl-1,4-dihydroisoquinolin-3-one

C16H14BrNO — CID 11162864

IUPAC(4S)-8-bromo-2-methyl-4-phenyl-1,4-dihydroisoquinolin-3-one
SMILESCN1Cc2c(Br)cccc2[C@H](c2ccccc2)C1=O
InChIInChI=1S/C16H14BrNO/c1-18-10-13-12(8-5-9-14(13)17)15(16(18)19)11-6-3-2-4-7-11/h2-9,15H,10H2,1H3/t15-/m0/s1
InChIKeyBVNJNDHMDMECFA-HNNXBMFYSA-N
MW316.20 g/mol
LogP3.55
Rot. Bonds1

About (4S)-8-bromo-2-methyl-4-phenyl-1,4-dihydroisoquinolin-3-one

(4S)-8-bromo-2-methyl-4-phenyl-1,4-dihydroisoquinolin-3-one (PubChem CID 11162864) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is (4S)-8-bromo-2-methyl-4-phenyl-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(4S)-8-bromo-2-methyl-4-phenyl-1,4-dihydroisoquinolin-3-one
PubChem CID11162864
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name(4S)-8-bromo-2-methyl-4-phenyl-1,4-dihydroisoquinolin-3-one
SMILESCN1Cc2c(Br)cccc2[C@H](c2ccccc2)C1=O
InChIInChI=1S/C16H14BrNO/c1-18-10-13-12(8-5-9-14(13)17)15(16(18)19)11-6-3-2-4-7-11/h2-9,15H,10H2,1H3/t15-/m0/s1
InChIKeyBVNJNDHMDMECFA-HNNXBMFYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Bromo-1,2,3,4-tetrahydroisoquinolin-1-one
CID 21865472
ST043827
CID 670093
6-Bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione
CID 2851029
1-(4-bromophenyl)-1,4-dihydro-3(2H)-isoquinolinone
CID 2818273
1H-Benz[de]isoquinoline-1,3(2H)-dione, 6-bromo-2-methyl-
CID 77762
(13aS)-11-bromo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 168270517
2-allyl-6-bromo-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 3467703
N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]cyclopropanecarboxamide
CID 118940327
N-[(1S)-1-[4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]propanamide
CID 118940328
4-Bromo-N-ethyl-1,8-naphthalimide
CID 4209769
6-Bromo-2-(2-(dimethylamino)ethyl)-1h-benzo[de]isoquinoline-1,3(2h)-dione
CID 14300264
6-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 66612874

Frequently Asked Questions

What is the IUPAC name of (4S)-8-bromo-2-methyl-4-phenyl-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (4S)-8-bromo-2-methyl-4-phenyl-1,4-dihydroisoquinolin-3-one (CID 11162864) is (4S)-8-bromo-2-methyl-4-phenyl-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (4S)-8-bromo-2-methyl-4-phenyl-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (4S)-8-bromo-2-methyl-4-phenyl-1,4-dihydroisoquinolin-3-one is CN1Cc2c(Br)cccc2[C@H](c2ccccc2)C1=O.
What is the InChIKey of (4S)-8-bromo-2-methyl-4-phenyl-1,4-dihydroisoquinolin-3-one?
The InChIKey is BVNJNDHMDMECFA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-18-10-13-12(8-5-9-14(13)17)15(16(18)19)11-6-3-2-4-7-11/h2-9,15H,10H2,1H3/t15-/m0/s1.
What are the key properties of (4S)-8-bromo-2-methyl-4-phenyl-1,4-dihydroisoquinolin-3-one?
(4S)-8-bromo-2-methyl-4-phenyl-1,4-dihydroisoquinolin-3-one has a molecular weight of 316.20 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-bromo-2-methyl-4-phenyl-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 11162864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).