4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide

C23H23Br2NO2 — CID 118131425

IUPAC4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide
SMILESBr.CC(Br)c1oc(=O)c2ccccc2c1C1=CCCN(Cc2ccccc2)C1
InChIInChI=1S/C23H22BrNO2.BrH/c1-16(24)22-21(19-11-5-6-12-20(19)23(26)27-22)18-10-7-13-25(15-18)14-17-8-3-2-4-9-17;/h2-6,8-12,16H,7,13-15H2,1H3;1H
InChIKeyAEHLDBXSKCAPTF-UHFFFAOYSA-N
MW505.25 g/mol
LogP6.12
Rot. Bonds4

About 4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide

4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide (PubChem CID 118131425) has the molecular formula C23H23Br2NO2 and a molecular weight of 505.25 g/mol. Its IUPAC name is 4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide.

Molecular Properties

Compound Name4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide
PubChem CID118131425
Molecular FormulaC23H23Br2NO2
Molecular Weight505.25 g/mol
Exact Mass503.01
IUPAC Name4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide
SMILESBr.CC(Br)c1oc(=O)c2ccccc2c1C1=CCCN(Cc2ccccc2)C1
InChIInChI=1S/C23H22BrNO2.BrH/c1-16(24)22-21(19-11-5-6-12-20(19)23(26)27-22)18-10-7-13-25(15-18)14-17-8-3-2-4-9-17;/h2-6,8-12,16H,7,13-15H2,1H3;1H
InChIKeyAEHLDBXSKCAPTF-UHFFFAOYSA-N
XLogP6.12
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.25
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-(4-chlorophenyl)-3,6-dihydro-2H-pyridine
CID 141269608
3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-7-chloro-1H-indole
CID 168941755
3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-7-methoxy-1H-indole
CID 168941512
4-phenyl-3-propan-2-ylisochromen-1-one
CID 123749566
1-benzyl-5-(3-fluorophenyl)-3,6-dihydro-2H-pyridine
CID 19095580
benzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 118131376
1-benzyl-5-(fluoromethyl)-3,6-dihydro-2H-pyridine
CID 117205582
2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid
CID 118111849
3-[1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one;hydrochloride
CID 118131265
3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-amine
CID 117205892
3-benzyl-8-hydroxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
CID 13381781
benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 118131198

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide?
The IUPAC name of 4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide (CID 118131425) is 4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide.
What is the SMILES notation for 4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide?
The canonical SMILES for 4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide is Br.CC(Br)c1oc(=O)c2ccccc2c1C1=CCCN(Cc2ccccc2)C1.
What is the InChIKey of 4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide?
The InChIKey is AEHLDBXSKCAPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO2.BrH/c1-16(24)22-21(19-11-5-6-12-20(19)23(26)27-22)18-10-7-13-25(15-18)14-17-8-3-2-4-9-17;/h2-6,8-12,16H,7,13-15H2,1H3;1H.
What are the key properties of 4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide?
4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide has a molecular weight of 505.25 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide is sourced from PubChem (CID 118131425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).