7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine

C16H16BrN3 — CID 118689002

IUPAC7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine
SMILESCC1CN=C(c2ccccn2)c2cc(Br)ccc2N1C
InChIInChI=1S/C16H16BrN3/c1-11-10-19-16(14-5-3-4-8-18-14)13-9-12(17)6-7-15(13)20(11)2/h3-9,11H,10H2,1-2H3
InChIKeyLLIFMLVNKCSCBY-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.52
Rot. Bonds1

About 7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine

7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 118689002) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine
PubChem CID118689002
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine
SMILESCC1CN=C(c2ccccn2)c2cc(Br)ccc2N1C
InChIInChI=1S/C16H16BrN3/c1-11-10-19-16(14-5-3-4-8-18-14)13-9-12(17)6-7-15(13)20(11)2/h3-9,11H,10H2,1-2H3
InChIKeyLLIFMLVNKCSCBY-UHFFFAOYSA-N
XLogP3.52
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine (CID 118689002) is 7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine is CC1CN=C(c2ccccn2)c2cc(Br)ccc2N1C.
What is the InChIKey of 7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is LLIFMLVNKCSCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3/c1-11-10-19-16(14-5-3-4-8-18-14)13-9-12(17)6-7-15(13)20(11)2/h3-9,11H,10H2,1-2H3.
What are the key properties of 7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine?
7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 330.23 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 118689002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).