9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide

C11H18Br2N2O — CID 68876103

IUPAC9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide
SMILESBr.Br.CCC1CNCCc2ccc(=O)[nH]c21
InChIInChI=1S/C11H16N2O.2BrH/c1-2-8-7-12-6-5-9-3-4-10(14)13-11(8)9;;/h3-4,8,12H,2,5-7H2,1H3,(H,13,14);2*1H
InChIKeyIFNMHWRIMSPOSS-UHFFFAOYSA-N
MW354.09 g/mol
LogP2.17
Rot. Bonds1

About 9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide

9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide (PubChem CID 68876103) has the molecular formula C11H18Br2N2O and a molecular weight of 354.09 g/mol. Its IUPAC name is 9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide.

Molecular Properties

Compound Name9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide
PubChem CID68876103
Molecular FormulaC11H18Br2N2O
Molecular Weight354.09 g/mol
Exact Mass351.98
IUPAC Name9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide
SMILESBr.Br.CCC1CNCCc2ccc(=O)[nH]c21
InChIInChI=1S/C11H16N2O.2BrH/c1-2-8-7-12-6-5-9-3-4-10(14)13-11(8)9;;/h3-4,8,12H,2,5-7H2,1H3,(H,13,14);2*1H
InChIKeyIFNMHWRIMSPOSS-UHFFFAOYSA-N
XLogP2.17
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.09
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide?
The IUPAC name of 9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide (CID 68876103) is 9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide.
What is the SMILES notation for 9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide?
The canonical SMILES for 9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide is Br.Br.CCC1CNCCc2ccc(=O)[nH]c21.
What is the InChIKey of 9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide?
The InChIKey is IFNMHWRIMSPOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O.2BrH/c1-2-8-7-12-6-5-9-3-4-10(14)13-11(8)9;;/h3-4,8,12H,2,5-7H2,1H3,(H,13,14);2*1H.
What are the key properties of 9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide?
9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide has a molecular weight of 354.09 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide is sourced from PubChem (CID 68876103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).