3-bromo-5-methyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one

C10H13BrN2O — CID 23653806

IUPAC3-bromo-5-methyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one
SMILESCC1CNCCc2[nH]c(=O)c(Br)cc21
InChIInChI=1S/C10H13BrN2O/c1-6-5-12-3-2-9-7(6)4-8(11)10(14)13-9/h4,6,12H,2-3,5H2,1H3,(H,13,14)
InChIKeySWGWJVVMSDOHQR-UHFFFAOYSA-N
MW257.13 g/mol
LogP1.39
Rot. Bonds

About 3-bromo-5-methyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one

3-bromo-5-methyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one (PubChem CID 23653806) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-bromo-5-methyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name3-bromo-5-methyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one
PubChem CID23653806
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name3-bromo-5-methyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one
SMILESCC1CNCCc2[nH]c(=O)c(Br)cc21
InChIInChI=1S/C10H13BrN2O/c1-6-5-12-3-2-9-7(6)4-8(11)10(14)13-9/h4,6,12H,2-3,5H2,1H3,(H,13,14)
InChIKeySWGWJVVMSDOHQR-UHFFFAOYSA-N
XLogP1.39
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 3-bromo-5-methyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one (CID 23653806) is 3-bromo-5-methyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 3-bromo-5-methyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 3-bromo-5-methyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one is CC1CNCCc2[nH]c(=O)c(Br)cc21.
What is the InChIKey of 3-bromo-5-methyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one?
The InChIKey is SWGWJVVMSDOHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-6-5-12-3-2-9-7(6)4-8(11)10(14)13-9/h4,6,12H,2-3,5H2,1H3,(H,13,14).
What are the key properties of 3-bromo-5-methyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one?
3-bromo-5-methyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one has a molecular weight of 257.13 g/mol, XLogP of 1.39, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 23653806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).