6-amino-4-heptyl-1,4-benzoxazin-3-one

C15H22N2O2 — CID 43479486

IUPAC6-amino-4-heptyl-1,4-benzoxazin-3-one
SMILESCCCCCCCN1C(=O)COc2ccc(N)cc21
InChIInChI=1S/C15H22N2O2/c1-2-3-4-5-6-9-17-13-10-12(16)7-8-14(13)19-11-15(17)18/h7-8,10H,2-6,9,11,16H2,1H3
InChIKeyNJYYEPMIEYNHOO-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.96
Rot. Bonds6

About 6-amino-4-heptyl-1,4-benzoxazin-3-one

6-amino-4-heptyl-1,4-benzoxazin-3-one (PubChem CID 43479486) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 6-amino-4-heptyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-heptyl-1,4-benzoxazin-3-one
PubChem CID43479486
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name6-amino-4-heptyl-1,4-benzoxazin-3-one
SMILESCCCCCCCN1C(=O)COc2ccc(N)cc21
InChIInChI=1S/C15H22N2O2/c1-2-3-4-5-6-9-17-13-10-12(16)7-8-14(13)19-11-15(17)18/h7-8,10H,2-6,9,11,16H2,1H3
InChIKeyNJYYEPMIEYNHOO-UHFFFAOYSA-N
XLogP2.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-amino-4-heptyl-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

6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
4-hexyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063394
5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
CID 54965942
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one
CID 82025924
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
4-heptyl-7-iodo-1,4-benzoxazin-3-one
CID 79785529
2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 115241032
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-heptyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-heptyl-1,4-benzoxazin-3-one (CID 43479486) is 6-amino-4-heptyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-heptyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-heptyl-1,4-benzoxazin-3-one is CCCCCCCN1C(=O)COc2ccc(N)cc21.
What is the InChIKey of 6-amino-4-heptyl-1,4-benzoxazin-3-one?
The InChIKey is NJYYEPMIEYNHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-2-3-4-5-6-9-17-13-10-12(16)7-8-14(13)19-11-15(17)18/h7-8,10H,2-6,9,11,16H2,1H3.
What are the key properties of 6-amino-4-heptyl-1,4-benzoxazin-3-one?
6-amino-4-heptyl-1,4-benzoxazin-3-one has a molecular weight of 262.35 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-heptyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 43479486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).