(4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine

C19H23BrN2O2 — CID 150539071

IUPAC(4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine
SMILESCOc1cc2c(cc1OC)C(c1ccc(Br)cc1)N(C)N[C@@H](C)C2
InChIInChI=1S/C19H23BrN2O2/c1-12-9-14-10-17(23-3)18(24-4)11-16(14)19(22(2)21-12)13-5-7-15(20)8-6-13/h5-8,10-12,19,21H,9H2,1-4H3/t12-,19?/m0/s1
InChIKeyIFMFUOVLSYAMGZ-HSLMYDHPSA-N
MW391.31 g/mol
LogP3.94
Rot. Bonds3

About (4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine

(4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine (PubChem CID 150539071) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is (4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine.

Molecular Properties

Compound Name(4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine
PubChem CID150539071
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Name(4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine
SMILESCOc1cc2c(cc1OC)C(c1ccc(Br)cc1)N(C)N[C@@H](C)C2
InChIInChI=1S/C19H23BrN2O2/c1-12-9-14-10-17(23-3)18(24-4)11-16(14)19(22(2)21-12)13-5-7-15(20)8-6-13/h5-8,10-12,19,21H,9H2,1-4H3/t12-,19?/m0/s1
InChIKeyIFMFUOVLSYAMGZ-HSLMYDHPSA-N
XLogP3.94
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine with MolForge

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Related Compounds

1-[1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10916136
(3Z,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione
CID 122202685
(3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione
CID 177470644
(3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 6555771
4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol
CID 609741
1-(4-bromophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5105093
(3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 141227268
(4R)-1-(4-bromophenyl)-7,8-dimethoxy-3,4-dimethyl-4,5-dihydro-2,3-benzodiazepine
CID 118310736
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155551693
(1S)-2-(4-bromophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 40943895
1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11696400
6-bromo-7-methoxy-2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 10042357

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine?
The IUPAC name of (4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine (CID 150539071) is (4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine.
What is the SMILES notation for (4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine?
The canonical SMILES for (4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine is COc1cc2c(cc1OC)C(c1ccc(Br)cc1)N(C)N[C@@H](C)C2.
What is the InChIKey of (4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine?
The InChIKey is IFMFUOVLSYAMGZ-HSLMYDHPSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-12-9-14-10-17(23-3)18(24-4)11-16(14)19(22(2)21-12)13-5-7-15(20)8-6-13/h5-8,10-12,19,21H,9H2,1-4H3/t12-,19?/m0/s1.
What are the key properties of (4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine?
(4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine has a molecular weight of 391.31 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-bromophenyl)-7,8-dimethoxy-2,4-dimethyl-1,3,4,5-tetrahydro-2,3-benzodiazepine is sourced from PubChem (CID 150539071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).