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

C14H19N3O3 — CID 114628775

IUPAC7-amino-6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)C(O)CC1Nc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C14H19N3O3/c1-14(2)11(5-12(14)18)16-8-4-9-10(3-7(8)15)20-6-13(19)17-9/h3-4,11-12,16,18H,5-6,15H2,1-2H3,(H,17,19)
InChIKeyRBTHGPSHCGEVGM-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.17
Rot. Bonds2

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

7-amino-6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 114628775) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 7-amino-6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID114628775
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name7-amino-6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)C(O)CC1Nc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C14H19N3O3/c1-14(2)11(5-12(14)18)16-8-4-9-10(3-7(8)15)20-6-13(19)17-9/h3-4,11-12,16,18H,5-6,15H2,1-2H3,(H,17,19)
InChIKeyRBTHGPSHCGEVGM-UHFFFAOYSA-N
XLogP1.17
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 112633272
N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 114631273
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
6-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075842
7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
CID 64926874
7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one
CID 64921513
7-amino-6-(dicyclopropylmethylamino)-4H-1,4-benzoxazin-3-one
CID 61479289
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
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
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106344012

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one (CID 114628775) is 7-amino-6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one is CC1(C)C(O)CC1Nc1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of 7-amino-6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is RBTHGPSHCGEVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-14(2)11(5-12(14)18)16-8-4-9-10(3-7(8)15)20-6-13(19)17-9/h3-4,11-12,16,18H,5-6,15H2,1-2H3,(H,17,19).
What are the key properties of 7-amino-6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one?
7-amino-6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 277.32 g/mol, XLogP of 1.17, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 114628775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).