9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one

C24H19BrN2O — CID 44818604

IUPAC9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one
SMILESCc1ccc(CN2C(=O)Cc3c([nH]c4ccc(Br)cc34)-c3ccccc32)cc1
InChIInChI=1S/C24H19BrN2O/c1-15-6-8-16(9-7-15)14-27-22-5-3-2-4-18(22)24-20(13-23(27)28)19-12-17(25)10-11-21(19)26-24/h2-12,26H,13-14H2,1H3
InChIKeyZNGUTQNFFCSZCZ-UHFFFAOYSA-N
MW431.33 g/mol
LogP6.00
Rot. Bonds2

About 9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one

9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one (PubChem CID 44818604) has the molecular formula C24H19BrN2O and a molecular weight of 431.33 g/mol. Its IUPAC name is 9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one
PubChem CID44818604
Molecular FormulaC24H19BrN2O
Molecular Weight431.33 g/mol
Exact Mass430.07
IUPAC Name9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one
SMILESCc1ccc(CN2C(=O)Cc3c([nH]c4ccc(Br)cc34)-c3ccccc32)cc1
InChIInChI=1S/C24H19BrN2O/c1-15-6-8-16(9-7-15)14-27-22-5-3-2-4-18(22)24-20(13-23(27)28)19-12-17(25)10-11-21(19)26-24/h2-12,26H,13-14H2,1H3
InChIKeyZNGUTQNFFCSZCZ-UHFFFAOYSA-N
XLogP6.00
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one with MolForge

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Related Compounds

Kenpaullone
CID 3820
7,12-dihydroindolo(3,2-d)(1)benzazepin-6(5H)-one
CID 369401
2-Bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
CID 369402
10-Bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
CID 383787
11-Bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
CID 384146
2,9-Dibromopaullone
CID 395804
2-Bromo-9-(trifluoromethyl)-7,12-dihydroindolo[3,2-d][1]benzazepine-6(5H)-one
CID 396571
11-Methylpaullone
CID 397718
11-Ethylpaullone
CID 397719
9-Bromo-12-methyloxycarbonylmethylpaullone
CID 5331106
2-Bromo-9-Nitropaullone
CID 5331108
9-Bromo-12-(2-hydroxyethyl)-paullone
CID 5331110

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one?
The IUPAC name of 9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one (CID 44818604) is 9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one.
What is the SMILES notation for 9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one?
The canonical SMILES for 9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one is Cc1ccc(CN2C(=O)Cc3c([nH]c4ccc(Br)cc34)-c3ccccc32)cc1.
What is the InChIKey of 9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one?
The InChIKey is ZNGUTQNFFCSZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O/c1-15-6-8-16(9-7-15)14-27-22-5-3-2-4-18(22)24-20(13-23(27)28)19-12-17(25)10-11-21(19)26-24/h2-12,26H,13-14H2,1H3.
What are the key properties of 9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one?
9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one has a molecular weight of 431.33 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one is sourced from PubChem (CID 44818604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).