4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one

C16H23NO3 — CID 82063646

IUPAC4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one
SMILESCCCCCCCN1C(=O)C(C)Oc2cc(O)ccc21
InChIInChI=1S/C16H23NO3/c1-3-4-5-6-7-10-17-14-9-8-13(18)11-15(14)20-12(2)16(17)19/h8-9,11-12,18H,3-7,10H2,1-2H3
InChIKeyPKHMSUJACVZRLW-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.48
Rot. Bonds6

About 4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one

4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one (PubChem CID 82063646) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one
PubChem CID82063646
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one
SMILESCCCCCCCN1C(=O)C(C)Oc2cc(O)ccc21
InChIInChI=1S/C16H23NO3/c1-3-4-5-6-7-10-17-14-9-8-13(18)11-15(14)20-12(2)16(17)19/h8-9,11-12,18H,3-7,10H2,1-2H3
InChIKeyPKHMSUJACVZRLW-UHFFFAOYSA-N
XLogP3.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-heptyl-7-hydroxy-2-methyl-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

Related Compounds

4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063447
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one
CID 79788002
4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one
CID 43348370
6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
CID 82063456
3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 143516014
7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one
CID 65093329
3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 79787669
methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate
CID 82338449
7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one
CID 83155673
3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338436
6-hydroxy-2-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063465

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one (CID 82063646) is 4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one is CCCCCCCN1C(=O)C(C)Oc2cc(O)ccc21.
What is the InChIKey of 4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is PKHMSUJACVZRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-4-5-6-7-10-17-14-9-8-13(18)11-15(14)20-12(2)16(17)19/h8-9,11-12,18H,3-7,10H2,1-2H3.
What are the key properties of 4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one?
4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 277.36 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82063646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).