2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one

C18H27N3O3 — CID 91914250

IUPAC2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
SMILESCCOc1cc(=O)n2c(c1C(=O)N1CCN(C)CC1)CCCCC2
InChIInChI=1S/C18H27N3O3/c1-3-24-15-13-16(22)21-8-6-4-5-7-14(21)17(15)18(23)20-11-9-19(2)10-12-20/h13H,3-12H2,1-2H3
InChIKeyARNGJLYSOFHMML-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.36
Rot. Bonds3

About 2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one

2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one (PubChem CID 91914250) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
PubChem CID91914250
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
SMILESCCOc1cc(=O)n2c(c1C(=O)N1CCN(C)CC1)CCCCC2
InChIInChI=1S/C18H27N3O3/c1-3-24-15-13-16(22)21-8-6-4-5-7-14(21)17(15)18(23)20-11-9-19(2)10-12-20/h13H,3-12H2,1-2H3
InChIKeyARNGJLYSOFHMML-UHFFFAOYSA-N
XLogP1.36
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one?
The IUPAC name of 2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one (CID 91914250) is 2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one.
What is the SMILES notation for 2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one?
The canonical SMILES for 2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one is CCOc1cc(=O)n2c(c1C(=O)N1CCN(C)CC1)CCCCC2.
What is the InChIKey of 2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one?
The InChIKey is ARNGJLYSOFHMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-3-24-15-13-16(22)21-8-6-4-5-7-14(21)17(15)18(23)20-11-9-19(2)10-12-20/h13H,3-12H2,1-2H3.
What are the key properties of 2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one?
2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one has a molecular weight of 333.43 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one is sourced from PubChem (CID 91914250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).