9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one

C12H8BrN3O — CID 22156739

IUPAC9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cccnc2Nc2cc(Br)ccc21
InChIInChI=1S/C12H8BrN3O/c13-7-3-4-8-10(6-7)15-11-9(16-12(8)17)2-1-5-14-11/h1-6H,(H,14,15)(H,16,17)
InChIKeyAJPDHAKCQDVDPA-UHFFFAOYSA-N
MW290.12 g/mol
LogP3.15
Rot. Bonds

About 9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one

9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 22156739) has the molecular formula C12H8BrN3O and a molecular weight of 290.12 g/mol. Its IUPAC name is 9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID22156739
Molecular FormulaC12H8BrN3O
Molecular Weight290.12 g/mol
Exact Mass288.99
IUPAC Name9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cccnc2Nc2cc(Br)ccc21
InChIInChI=1S/C12H8BrN3O/c13-7-3-4-8-10(6-7)15-11-9(16-12(8)17)2-1-5-14-11/h1-6H,(H,14,15)(H,16,17)
InChIKeyAJPDHAKCQDVDPA-UHFFFAOYSA-N
XLogP3.15
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one (CID 22156739) is 9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one is O=C1Nc2cccnc2Nc2cc(Br)ccc21.
What is the InChIKey of 9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is AJPDHAKCQDVDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O/c13-7-3-4-8-10(6-7)15-11-9(16-12(8)17)2-1-5-14-11/h1-6H,(H,14,15)(H,16,17).
What are the key properties of 9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one?
9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 290.12 g/mol, XLogP of 3.15, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 22156739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).