7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one

C24H21BrCl2N2O3 — CID 118572054

IUPAC7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(C)nc(OCc2ccccc2)c1CN1CCc2c(Cl)cc(Br)c(Cl)c2C1=O
InChIInChI=1S/C24H21BrCl2N2O3/c1-14-10-20(31-2)17(23(28-14)32-13-15-6-4-3-5-7-15)12-29-9-8-16-19(26)11-18(25)22(27)21(16)24(29)30/h3-7,10-11H,8-9,12-13H2,1-2H3
InChIKeyDWWIRJUBYWYGQA-UHFFFAOYSA-N
MW536.25 g/mol
LogP6.25
Rot. Bonds6

About 7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one

7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118572054) has the molecular formula C24H21BrCl2N2O3 and a molecular weight of 536.25 g/mol. Its IUPAC name is 7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID118572054
Molecular FormulaC24H21BrCl2N2O3
Molecular Weight536.25 g/mol
Exact Mass534.01
IUPAC Name7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(C)nc(OCc2ccccc2)c1CN1CCc2c(Cl)cc(Br)c(Cl)c2C1=O
InChIInChI=1S/C24H21BrCl2N2O3/c1-14-10-20(31-2)17(23(28-14)32-13-15-6-4-3-5-7-15)12-29-9-8-16-19(26)11-18(25)22(27)21(16)24(29)30/h3-7,10-11H,8-9,12-13H2,1-2H3
InChIKeyDWWIRJUBYWYGQA-UHFFFAOYSA-N
XLogP6.25
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.25
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 118572060
4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid
CID 118607644
8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
CID 90246131
3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid
CID 118607612
8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid
CID 86723750
8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 86723705
CID 160772589
CID 160772589
9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2,4-dimethyl-7,8-dihydro-3H-furo[2,3-g]isoquinolin-5-one
CID 175964050
2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid
CID 123695051
CID 157081618
CID 157081618
tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate
CID 166907170
7-(bromomethyl)-2-[(4-methoxy-2-pyridinyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one
CID 166572592

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 118572054) is 7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one is COc1cc(C)nc(OCc2ccccc2)c1CN1CCc2c(Cl)cc(Br)c(Cl)c2C1=O.
What is the InChIKey of 7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is DWWIRJUBYWYGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrCl2N2O3/c1-14-10-20(31-2)17(23(28-14)32-13-15-6-4-3-5-7-15)12-29-9-8-16-19(26)11-18(25)22(27)21(16)24(29)30/h3-7,10-11H,8-9,12-13H2,1-2H3.
What are the key properties of 7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one?
7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 536.25 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118572054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).