2-[(2-bromoquinolin-3-yl)methyl]-5-(ethoxymethyl)isoquinolin-1-one

C22H19BrN2O2 — CID 11452977

IUPAC2-[(2-bromoquinolin-3-yl)methyl]-5-(ethoxymethyl)isoquinolin-1-one
SMILESCCOCc1cccc2c(=O)n(Cc3cc4ccccc4nc3Br)ccc12
InChIInChI=1S/C22H19BrN2O2/c1-2-27-14-16-7-5-8-19-18(16)10-11-25(22(19)26)13-17-12-15-6-3-4-9-20(15)24-21(17)23/h3-12H,2,13-14H2,1H3
InChIKeyGCAQQKHZJCHWQN-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.90
Rot. Bonds5

About 2-[(2-bromoquinolin-3-yl)methyl]-5-(ethoxymethyl)isoquinolin-1-one

2-[(2-bromoquinolin-3-yl)methyl]-5-(ethoxymethyl)isoquinolin-1-one (PubChem CID 11452977) has the molecular formula C22H19BrN2O2 and a molecular weight of 423.31 g/mol. Its IUPAC name is 2-[(2-bromoquinolin-3-yl)methyl]-5-(ethoxymethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-[(2-bromoquinolin-3-yl)methyl]-5-(ethoxymethyl)isoquinolin-1-one
PubChem CID11452977
Molecular FormulaC22H19BrN2O2
Molecular Weight423.31 g/mol
Exact Mass422.06
IUPAC Name2-[(2-bromoquinolin-3-yl)methyl]-5-(ethoxymethyl)isoquinolin-1-one
SMILESCCOCc1cccc2c(=O)n(Cc3cc4ccccc4nc3Br)ccc12
InChIInChI=1S/C22H19BrN2O2/c1-2-27-14-16-7-5-8-19-18(16)10-11-25(22(19)26)13-17-12-15-6-3-4-9-20(15)24-21(17)23/h3-12H,2,13-14H2,1H3
InChIKeyGCAQQKHZJCHWQN-UHFFFAOYSA-N
XLogP4.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromoquinolin-3-yl)methyl]-N,N-diethylpyrrole-2-carboxamide
CID 101238923
3-(ethoxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole
CID 152686747
2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one
CID 78915730
2-ethyl-5-(pyridin-2-ylmethoxy)isoquinolin-1-one
CID 18575800
5-(2-ethoxyethoxy)-2-(2-ethoxyethyl)isoquinolin-1-one
CID 43985622
1-ethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]imidazol-2-one
CID 80580287
3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 35380645
(4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione
CID 54344840
2-bromo-3-(2-chloroethyl)quinoline
CID 116985321
(2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7594767
3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline
CID 82804010
3-amino-1-[(2-methylquinolin-4-yl)methyl]pyridin-2-one
CID 79235474

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromoquinolin-3-yl)methyl]-5-(ethoxymethyl)isoquinolin-1-one?
The IUPAC name of 2-[(2-bromoquinolin-3-yl)methyl]-5-(ethoxymethyl)isoquinolin-1-one (CID 11452977) is 2-[(2-bromoquinolin-3-yl)methyl]-5-(ethoxymethyl)isoquinolin-1-one.
What is the SMILES notation for 2-[(2-bromoquinolin-3-yl)methyl]-5-(ethoxymethyl)isoquinolin-1-one?
The canonical SMILES for 2-[(2-bromoquinolin-3-yl)methyl]-5-(ethoxymethyl)isoquinolin-1-one is CCOCc1cccc2c(=O)n(Cc3cc4ccccc4nc3Br)ccc12.
What is the InChIKey of 2-[(2-bromoquinolin-3-yl)methyl]-5-(ethoxymethyl)isoquinolin-1-one?
The InChIKey is GCAQQKHZJCHWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O2/c1-2-27-14-16-7-5-8-19-18(16)10-11-25(22(19)26)13-17-12-15-6-3-4-9-20(15)24-21(17)23/h3-12H,2,13-14H2,1H3.
What are the key properties of 2-[(2-bromoquinolin-3-yl)methyl]-5-(ethoxymethyl)isoquinolin-1-one?
2-[(2-bromoquinolin-3-yl)methyl]-5-(ethoxymethyl)isoquinolin-1-one has a molecular weight of 423.31 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromoquinolin-3-yl)methyl]-5-(ethoxymethyl)isoquinolin-1-one is sourced from PubChem (CID 11452977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).