4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

C18H23N5O3 — CID 91762232

IUPAC4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCOCCn1c(CN2C(=O)COc3ccccc32)nnc1C1CC(N)C1
InChIInChI=1S/C18H23N5O3/c1-25-7-6-22-16(20-21-18(22)12-8-13(19)9-12)10-23-14-4-2-3-5-15(14)26-11-17(23)24/h2-5,12-13H,6-11,19H2,1H3
InChIKeyGEULGLHRAMCAPP-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.05
Rot. Bonds6

About 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 91762232) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID91762232
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCOCCn1c(CN2C(=O)COc3ccccc32)nnc1C1CC(N)C1
InChIInChI=1S/C18H23N5O3/c1-25-7-6-22-16(20-21-18(22)12-8-13(19)9-12)10-23-14-4-2-3-5-15(14)26-11-17(23)24/h2-5,12-13H,6-11,19H2,1H3
InChIKeyGEULGLHRAMCAPP-UHFFFAOYSA-N
XLogP1.05
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (CID 91762232) is 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is COCCn1c(CN2C(=O)COc3ccccc32)nnc1C1CC(N)C1.
What is the InChIKey of 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is GEULGLHRAMCAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-25-7-6-22-16(20-21-18(22)12-8-13(19)9-12)10-23-14-4-2-3-5-15(14)26-11-17(23)24/h2-5,12-13H,6-11,19H2,1H3.
What are the key properties of 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 357.41 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 91762232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).