4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one

C23H31N3O3 — CID 119057268

IUPAC4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one
SMILESCc1cc(CN2C(=O)COc3cc(CCCCC4CCN(C)CC4)ccc32)no1
InChIInChI=1S/C23H31N3O3/c1-17-13-20(24-29-17)15-26-21-8-7-19(14-22(21)28-16-23(26)27)6-4-3-5-18-9-11-25(2)12-10-18/h7-8,13-14,18H,3-6,9-12,15-16H2,1-2H3
InChIKeyGCGQNNSUCNJBSC-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.96
Rot. Bonds7

About 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one

4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one (PubChem CID 119057268) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one
PubChem CID119057268
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one
SMILESCc1cc(CN2C(=O)COc3cc(CCCCC4CCN(C)CC4)ccc32)no1
InChIInChI=1S/C23H31N3O3/c1-17-13-20(24-29-17)15-26-21-8-7-19(14-22(21)28-16-23(26)27)6-4-3-5-18-9-11-25(2)12-10-18/h7-8,13-14,18H,3-6,9-12,15-16H2,1-2H3
InChIKeyGCGQNNSUCNJBSC-UHFFFAOYSA-N
XLogP3.96
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one (CID 119057268) is 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one is Cc1cc(CN2C(=O)COc3cc(CCCCC4CCN(C)CC4)ccc32)no1.
What is the InChIKey of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one?
The InChIKey is GCGQNNSUCNJBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-17-13-20(24-29-17)15-26-21-8-7-19(14-22(21)28-16-23(26)27)6-4-3-5-18-9-11-25(2)12-10-18/h7-8,13-14,18H,3-6,9-12,15-16H2,1-2H3.
What are the key properties of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one?
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one has a molecular weight of 397.52 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 119057268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).