1-(4-bromophenyl)-8-methoxy-4,5-dihydro-3H-2,3-benzodiazepine

C16H15BrN2O — CID 142637336

IUPAC1-(4-bromophenyl)-8-methoxy-4,5-dihydro-3H-2,3-benzodiazepine
SMILESCOc1ccc2c(c1)C(c1ccc(Br)cc1)=NNCC2
InChIInChI=1S/C16H15BrN2O/c1-20-14-7-4-11-8-9-18-19-16(15(11)10-14)12-2-5-13(17)6-3-12/h2-7,10,18H,8-9H2,1H3
InChIKeyIJEHPLQEYBGTCY-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.36
Rot. Bonds2

About 1-(4-bromophenyl)-8-methoxy-4,5-dihydro-3H-2,3-benzodiazepine

1-(4-bromophenyl)-8-methoxy-4,5-dihydro-3H-2,3-benzodiazepine (PubChem CID 142637336) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-8-methoxy-4,5-dihydro-3H-2,3-benzodiazepine.

Molecular Properties

Compound Name1-(4-bromophenyl)-8-methoxy-4,5-dihydro-3H-2,3-benzodiazepine
PubChem CID142637336
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name1-(4-bromophenyl)-8-methoxy-4,5-dihydro-3H-2,3-benzodiazepine
SMILESCOc1ccc2c(c1)C(c1ccc(Br)cc1)=NNCC2
InChIInChI=1S/C16H15BrN2O/c1-20-14-7-4-11-8-9-18-19-16(15(11)10-14)12-2-5-13(17)6-3-12/h2-7,10,18H,8-9H2,1H3
InChIKeyIJEHPLQEYBGTCY-UHFFFAOYSA-N
XLogP3.36
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-8-methoxy-4,5-dihydro-3H-2,3-benzodiazepine?
The IUPAC name of 1-(4-bromophenyl)-8-methoxy-4,5-dihydro-3H-2,3-benzodiazepine (CID 142637336) is 1-(4-bromophenyl)-8-methoxy-4,5-dihydro-3H-2,3-benzodiazepine.
What is the SMILES notation for 1-(4-bromophenyl)-8-methoxy-4,5-dihydro-3H-2,3-benzodiazepine?
The canonical SMILES for 1-(4-bromophenyl)-8-methoxy-4,5-dihydro-3H-2,3-benzodiazepine is COc1ccc2c(c1)C(c1ccc(Br)cc1)=NNCC2.
What is the InChIKey of 1-(4-bromophenyl)-8-methoxy-4,5-dihydro-3H-2,3-benzodiazepine?
The InChIKey is IJEHPLQEYBGTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-20-14-7-4-11-8-9-18-19-16(15(11)10-14)12-2-5-13(17)6-3-12/h2-7,10,18H,8-9H2,1H3.
What are the key properties of 1-(4-bromophenyl)-8-methoxy-4,5-dihydro-3H-2,3-benzodiazepine?
1-(4-bromophenyl)-8-methoxy-4,5-dihydro-3H-2,3-benzodiazepine has a molecular weight of 331.21 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-8-methoxy-4,5-dihydro-3H-2,3-benzodiazepine is sourced from PubChem (CID 142637336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).