2-[4-(oxan-2-yloxy)butoxy]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one

C18H26N2O4 — CID 69358675

IUPAC2-[4-(oxan-2-yloxy)butoxy]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
SMILESO=C1CCCc2ccc(OCCCCOC3CCCCO3)nc2N1
InChIInChI=1S/C18H26N2O4/c21-15-7-5-6-14-9-10-16(20-18(14)19-15)22-11-3-4-13-24-17-8-1-2-12-23-17/h9-10,17H,1-8,11-13H2,(H,19,20,21)
InChIKeyFEPQEOHQRHPLBI-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.06
Rot. Bonds7

About 2-[4-(oxan-2-yloxy)butoxy]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one

2-[4-(oxan-2-yloxy)butoxy]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one (PubChem CID 69358675) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[4-(oxan-2-yloxy)butoxy]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one.

Molecular Properties

Compound Name2-[4-(oxan-2-yloxy)butoxy]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
PubChem CID69358675
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-[4-(oxan-2-yloxy)butoxy]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
SMILESO=C1CCCc2ccc(OCCCCOC3CCCCO3)nc2N1
InChIInChI=1S/C18H26N2O4/c21-15-7-5-6-14-9-10-16(20-18(14)19-15)22-11-3-4-13-24-17-8-1-2-12-23-17/h9-10,17H,1-8,11-13H2,(H,19,20,21)
InChIKeyFEPQEOHQRHPLBI-UHFFFAOYSA-N
XLogP3.06
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-2-yloxy)butoxy]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The IUPAC name of 2-[4-(oxan-2-yloxy)butoxy]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one (CID 69358675) is 2-[4-(oxan-2-yloxy)butoxy]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one.
What is the SMILES notation for 2-[4-(oxan-2-yloxy)butoxy]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The canonical SMILES for 2-[4-(oxan-2-yloxy)butoxy]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one is O=C1CCCc2ccc(OCCCCOC3CCCCO3)nc2N1.
What is the InChIKey of 2-[4-(oxan-2-yloxy)butoxy]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The InChIKey is FEPQEOHQRHPLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c21-15-7-5-6-14-9-10-16(20-18(14)19-15)22-11-3-4-13-24-17-8-1-2-12-23-17/h9-10,17H,1-8,11-13H2,(H,19,20,21).
What are the key properties of 2-[4-(oxan-2-yloxy)butoxy]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
2-[4-(oxan-2-yloxy)butoxy]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one has a molecular weight of 334.42 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-2-yloxy)butoxy]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one is sourced from PubChem (CID 69358675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).