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

C21H27N3O4 — CID 177372094

IUPAC4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-(3-piperidin-4-yloxypropyl)-1,4-benzoxazin-3-one
SMILESCc1cc(CN2C(=O)COc3cc(CCCOC4CCNCC4)ccc32)no1
InChIInChI=1S/C21H27N3O4/c1-15-11-17(23-28-15)13-24-19-5-4-16(12-20(19)27-14-21(24)25)3-2-10-26-18-6-8-22-9-7-18/h4-5,11-12,18,22H,2-3,6-10,13-14H2,1H3
InChIKeyIBJBISFRHZNHQQ-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.61
Rot. Bonds7

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

4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-(3-piperidin-4-yloxypropyl)-1,4-benzoxazin-3-one (PubChem CID 177372094) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-(3-piperidin-4-yloxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-(3-piperidin-4-yloxypropyl)-1,4-benzoxazin-3-one
PubChem CID177372094
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-(3-piperidin-4-yloxypropyl)-1,4-benzoxazin-3-one
SMILESCc1cc(CN2C(=O)COc3cc(CCCOC4CCNCC4)ccc32)no1
InChIInChI=1S/C21H27N3O4/c1-15-11-17(23-28-15)13-24-19-5-4-16(12-20(19)27-14-21(24)25)3-2-10-26-18-6-8-22-9-7-18/h4-5,11-12,18,22H,2-3,6-10,13-14H2,1H3
InChIKeyIBJBISFRHZNHQQ-UHFFFAOYSA-N
XLogP2.61
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-(3-piperidin-4-yloxypropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-(3-piperidin-4-yloxypropyl)-1,4-benzoxazin-3-one (CID 177372094) is 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-(3-piperidin-4-yloxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-(3-piperidin-4-yloxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-(3-piperidin-4-yloxypropyl)-1,4-benzoxazin-3-one is Cc1cc(CN2C(=O)COc3cc(CCCOC4CCNCC4)ccc32)no1.
What is the InChIKey of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-(3-piperidin-4-yloxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is IBJBISFRHZNHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-15-11-17(23-28-15)13-24-19-5-4-16(12-20(19)27-14-21(24)25)3-2-10-26-18-6-8-22-9-7-18/h4-5,11-12,18,22H,2-3,6-10,13-14H2,1H3.
What are the key properties of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-(3-piperidin-4-yloxypropyl)-1,4-benzoxazin-3-one?
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-(3-piperidin-4-yloxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 385.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-(3-piperidin-4-yloxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 177372094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).