methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate

C17H16BrNO2 — CID 19591908

IUPACmethyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate
SMILESCOC(=O)CC1Nc2ccc(Br)cc2Cc2ccccc21
InChIInChI=1S/C17H16BrNO2/c1-21-17(20)10-16-14-5-3-2-4-11(14)8-12-9-13(18)6-7-15(12)19-16/h2-7,9,16,19H,8,10H2,1H3
InChIKeyPPMPEZNRGYQUJM-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.07
Rot. Bonds2

About methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate

methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate (PubChem CID 19591908) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate
PubChem CID19591908
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Namemethyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate
SMILESCOC(=O)CC1Nc2ccc(Br)cc2Cc2ccccc21
InChIInChI=1S/C17H16BrNO2/c1-21-17(20)10-16-14-5-3-2-4-11(14)8-12-9-13(18)6-7-15(12)19-16/h2-7,9,16,19H,8,10H2,1H3
InChIKeyPPMPEZNRGYQUJM-UHFFFAOYSA-N
XLogP4.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-methoxy-2-oxoethyl)-6,11-dihydro-5H-benzo[c][1]benzazepine-2-carboxylic acid
CID 19591893
methyl 2-(6-bromo-1,2,3,4-tetrahydroquinolin-2-yl)acetate
CID 10401600
methyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate
CID 54204980
methyl 2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]acetate
CID 86336587
methyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate
CID 23567246
methyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate
CID 155021360
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
CID 57221280
methyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate
CID 122393480
1-(9,10-dihydroanthracen-9-yl)butane-1,3-dione
CID 3687478
5-bromo-2-methoxy-2,3-dihydro-1H-indole
CID 160760418
benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate
CID 175268961

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate?
The IUPAC name of methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate (CID 19591908) is methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate.
What is the SMILES notation for methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate?
The canonical SMILES for methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate is COC(=O)CC1Nc2ccc(Br)cc2Cc2ccccc21.
What is the InChIKey of methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate?
The InChIKey is PPMPEZNRGYQUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-21-17(20)10-16-14-5-3-2-4-11(14)8-12-9-13(18)6-7-15(12)19-16/h2-7,9,16,19H,8,10H2,1H3.
What are the key properties of methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate?
methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate has a molecular weight of 346.22 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate is sourced from PubChem (CID 19591908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).