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

C10H12N2O — CID 142820616

IUPAC3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
SMILESCc1cnc2c(c1)CCCC(=O)N2
InChIInChI=1S/C10H12N2O/c1-7-5-8-3-2-4-9(13)12-10(8)11-6-7/h5-6H,2-4H2,1H3,(H,11,12,13)
InChIKeyWLCARPHJVNAZKH-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.66
Rot. Bonds

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

3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one (PubChem CID 142820616) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one.

Molecular Properties

Compound Name3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
PubChem CID142820616
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
SMILESCc1cnc2c(c1)CCCC(=O)N2
InChIInChI=1S/C10H12N2O/c1-7-5-8-3-2-4-9(13)12-10(8)11-6-7/h5-6H,2-4H2,1H3,(H,11,12,13)
InChIKeyWLCARPHJVNAZKH-UHFFFAOYSA-N
XLogP1.66
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The IUPAC name of 3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one (CID 142820616) is 3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one.
What is the SMILES notation for 3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The canonical SMILES for 3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one is Cc1cnc2c(c1)CCCC(=O)N2.
What is the InChIKey of 3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The InChIKey is WLCARPHJVNAZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-7-5-8-3-2-4-9(13)12-10(8)11-6-7/h5-6H,2-4H2,1H3,(H,11,12,13).
What are the key properties of 3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one has a molecular weight of 176.22 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one is sourced from PubChem (CID 142820616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).