8-bromo-4-methyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one

C9H10BrN3O — CID 75356197

IUPAC8-bromo-4-methyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one
SMILESCC1CC(=O)Nc2cc(Br)cnc2N1
InChIInChI=1S/C9H10BrN3O/c1-5-2-8(14)13-7-3-6(10)4-11-9(7)12-5/h3-5H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyPPRIEYBQUCZNPO-UHFFFAOYSA-N
MW256.10 g/mol
LogP1.99
Rot. Bonds

About 8-bromo-4-methyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one

8-bromo-4-methyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one (PubChem CID 75356197) has the molecular formula C9H10BrN3O and a molecular weight of 256.10 g/mol. Its IUPAC name is 8-bromo-4-methyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one.

Molecular Properties

Compound Name8-bromo-4-methyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one
PubChem CID75356197
Molecular FormulaC9H10BrN3O
Molecular Weight256.10 g/mol
Exact Mass255.00
IUPAC Name8-bromo-4-methyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one
SMILESCC1CC(=O)Nc2cc(Br)cnc2N1
InChIInChI=1S/C9H10BrN3O/c1-5-2-8(14)13-7-3-6(10)4-11-9(7)12-5/h3-5H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyPPRIEYBQUCZNPO-UHFFFAOYSA-N
XLogP1.99
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-methyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one?
The IUPAC name of 8-bromo-4-methyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one (CID 75356197) is 8-bromo-4-methyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one.
What is the SMILES notation for 8-bromo-4-methyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one?
The canonical SMILES for 8-bromo-4-methyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one is CC1CC(=O)Nc2cc(Br)cnc2N1.
What is the InChIKey of 8-bromo-4-methyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one?
The InChIKey is PPRIEYBQUCZNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O/c1-5-2-8(14)13-7-3-6(10)4-11-9(7)12-5/h3-5H,2H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 8-bromo-4-methyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one?
8-bromo-4-methyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one has a molecular weight of 256.10 g/mol, XLogP of 1.99, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-methyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one is sourced from PubChem (CID 75356197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).