7-amino-3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one

C9H10BrN3O — CID 164917739

IUPAC7-amino-3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
SMILESNC1CCc2cc(Br)cnc2NC1=O
InChIInChI=1S/C9H10BrN3O/c10-6-3-5-1-2-7(11)9(14)13-8(5)12-4-6/h3-4,7H,1-2,11H2,(H,12,13,14)
InChIKeyYAKMEJNWUQQLOI-UHFFFAOYSA-N
MW256.10 g/mol
LogP1.06
Rot. Bonds

About 7-amino-3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one

7-amino-3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one (PubChem CID 164917739) has the molecular formula C9H10BrN3O and a molecular weight of 256.10 g/mol. Its IUPAC name is 7-amino-3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one.

Molecular Properties

Compound Name7-amino-3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
PubChem CID164917739
Molecular FormulaC9H10BrN3O
Molecular Weight256.10 g/mol
Exact Mass255.00
IUPAC Name7-amino-3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
SMILESNC1CCc2cc(Br)cnc2NC1=O
InChIInChI=1S/C9H10BrN3O/c10-6-3-5-1-2-7(11)9(14)13-8(5)12-4-6/h3-4,7H,1-2,11H2,(H,12,13,14)
InChIKeyYAKMEJNWUQQLOI-UHFFFAOYSA-N
XLogP1.06
TPSA68.01 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 ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The IUPAC name of 7-amino-3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one (CID 164917739) is 7-amino-3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one.
What is the SMILES notation for 7-amino-3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The canonical SMILES for 7-amino-3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one is NC1CCc2cc(Br)cnc2NC1=O.
What is the InChIKey of 7-amino-3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The InChIKey is YAKMEJNWUQQLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O/c10-6-3-5-1-2-7(11)9(14)13-8(5)12-4-6/h3-4,7H,1-2,11H2,(H,12,13,14).
What are the key properties of 7-amino-3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
7-amino-3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one has a molecular weight of 256.10 g/mol, XLogP of 1.06, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-bromo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one is sourced from PubChem (CID 164917739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).