(3R)-1-bromo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C15H12BrN3O2 — CID 139823544

IUPAC(3R)-1-bromo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESO=C1N[C@H](Cc2cccnc2)C(=O)N(Br)c2ccccc21
InChIInChI=1S/C15H12BrN3O2/c16-19-13-6-2-1-5-11(13)14(20)18-12(15(19)21)8-10-4-3-7-17-9-10/h1-7,9,12H,8H2,(H,18,20)/t12-/m1/s1
InChIKeyOJTNJQWIIUFMRS-GFCCVEGCSA-N
MW346.18 g/mol
LogP2.08
Rot. Bonds2

About (3R)-1-bromo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione

(3R)-1-bromo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 139823544) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is (3R)-1-bromo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-bromo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID139823544
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name(3R)-1-bromo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESO=C1N[C@H](Cc2cccnc2)C(=O)N(Br)c2ccccc21
InChIInChI=1S/C15H12BrN3O2/c16-19-13-6-2-1-5-11(13)14(20)18-12(15(19)21)8-10-4-3-7-17-9-10/h1-7,9,12H,8H2,(H,18,20)/t12-/m1/s1
InChIKeyOJTNJQWIIUFMRS-GFCCVEGCSA-N
XLogP2.08
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3S)-1,3-dibenzyl-7-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione
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1-[2-(dimethylamino)ethyl]-2-pyridin-3-yl-2,3-dihydroquinazolin-4-one
CID 23623970
3,6-dimethyl-1-(2-pyridin-3-ylethyl)piperazine-2,5-dione
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2-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
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1-(pyridin-3-ylmethyl)-3,4-dihydroquinoxalin-2-one
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Frequently Asked Questions

What is the IUPAC name of (3R)-1-bromo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3R)-1-bromo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 139823544) is (3R)-1-bromo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3R)-1-bromo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3R)-1-bromo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione is O=C1N[C@H](Cc2cccnc2)C(=O)N(Br)c2ccccc21.
What is the InChIKey of (3R)-1-bromo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is OJTNJQWIIUFMRS-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c16-19-13-6-2-1-5-11(13)14(20)18-12(15(19)21)8-10-4-3-7-17-9-10/h1-7,9,12H,8H2,(H,18,20)/t12-/m1/s1.
What are the key properties of (3R)-1-bromo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
(3R)-1-bromo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 346.18 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-bromo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 139823544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).