7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one

C16H23N3O2 — CID 64921513

IUPAC7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCCC1CCC(Nc2cc3c(cc2N)OCC(=O)N3)C1C
InChIInChI=1S/C16H23N3O2/c1-3-10-4-5-12(9(10)2)18-13-7-14-15(6-11(13)17)21-8-16(20)19-14/h6-7,9-10,12,18H,3-5,8,17H2,1-2H3,(H,19,20)
InChIKeyUVIIJZVNBHKROC-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.84
Rot. Bonds3

About 7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one

7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 64921513) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID64921513
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCCC1CCC(Nc2cc3c(cc2N)OCC(=O)N3)C1C
InChIInChI=1S/C16H23N3O2/c1-3-10-4-5-12(9(10)2)18-13-7-14-15(6-11(13)17)21-8-16(20)19-14/h6-7,9-10,12,18H,3-5,8,17H2,1-2H3,(H,19,20)
InChIKeyUVIIJZVNBHKROC-UHFFFAOYSA-N
XLogP2.84
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-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

7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one
CID 63294887
7-amino-6-(dicyclopropylmethylamino)-4H-1,4-benzoxazin-3-one
CID 61479289
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407
7-amino-6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 114628775
ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate
CID 43551157
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
7-amino-6-(4-ethylanilino)-4H-1,4-benzoxazin-3-one
CID 43479290
7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
CID 79561041
7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one
CID 107316519
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949186

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one (CID 64921513) is 7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one is CCC1CCC(Nc2cc3c(cc2N)OCC(=O)N3)C1C.
What is the InChIKey of 7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is UVIIJZVNBHKROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-10-4-5-12(9(10)2)18-13-7-14-15(6-11(13)17)21-8-16(20)19-14/h6-7,9-10,12,18H,3-5,8,17H2,1-2H3,(H,19,20).
What are the key properties of 7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one?
7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 289.38 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 64921513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).