5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine

C23H19BrFN3 — CID 20632975

IUPAC5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2cnccc2-c2cccc(Br)c2)c2cc(F)ccc21
InChIInChI=1S/C23H19BrFN3/c1-28-12-11-27-22(21-14-19(25)6-8-23(21)28)7-5-17-15-26-10-9-20(17)16-3-2-4-18(24)13-16/h2-10,13-15H,11-12H2,1H3/b7-5+
InChIKeyDUWBGQDCGLRFGT-FNORWQNLSA-N
MW436.33 g/mol
LogP5.60
Rot. Bonds3

About 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine

5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 20632975) has the molecular formula C23H19BrFN3 and a molecular weight of 436.33 g/mol. Its IUPAC name is 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine
PubChem CID20632975
Molecular FormulaC23H19BrFN3
Molecular Weight436.33 g/mol
Exact Mass435.07
IUPAC Name5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2cnccc2-c2cccc(Br)c2)c2cc(F)ccc21
InChIInChI=1S/C23H19BrFN3/c1-28-12-11-27-22(21-14-19(25)6-8-23(21)28)7-5-17-15-26-10-9-20(17)16-3-2-4-18(24)13-16/h2-10,13-15H,11-12H2,1H3/b7-5+
InChIKeyDUWBGQDCGLRFGT-FNORWQNLSA-N
XLogP5.60
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.33
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Zimelidine hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine (CID 20632975) is 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine is CN1CCN=C(/C=C/c2cnccc2-c2cccc(Br)c2)c2cc(F)ccc21.
What is the InChIKey of 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is DUWBGQDCGLRFGT-FNORWQNLSA-N. The full InChI is InChI=1S/C23H19BrFN3/c1-28-12-11-27-22(21-14-19(25)6-8-23(21)28)7-5-17-15-26-10-9-20(17)16-3-2-4-18(24)13-16/h2-10,13-15H,11-12H2,1H3/b7-5+.
What are the key properties of 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine?
5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 436.33 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 20632975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).