7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one

C15H16N4O2 — CID 43523996

IUPAC7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one
SMILESCC(Nc1cc2c(cc1N)OCC(=O)N2)c1ccncc1
InChIInChI=1S/C15H16N4O2/c1-9(10-2-4-17-5-3-10)18-12-7-13-14(6-11(12)16)21-8-15(20)19-13/h2-7,9,18H,8,16H2,1H3,(H,19,20)
InChIKeyOHWHQVASPLJHFN-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.17
Rot. Bonds3

About 7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one

7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 43523996) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one
PubChem CID43523996
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one
SMILESCC(Nc1cc2c(cc1N)OCC(=O)N2)c1ccncc1
InChIInChI=1S/C15H16N4O2/c1-9(10-2-4-17-5-3-10)18-12-7-13-14(6-11(12)16)21-8-15(20)19-13/h2-7,9,18H,8,16H2,1H3,(H,19,20)
InChIKeyOHWHQVASPLJHFN-UHFFFAOYSA-N
XLogP2.17
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.17
H-Bond Donors ≤ 53
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

7-amino-6-(1-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43524329
6-amino-7-(1-pyridin-4-ylethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43523998
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106344012
6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075706
7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
CID 64926874
7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114698352
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
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-ethyl-N-methylpropanamide
CID 103106773
7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one
CID 106155204
7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one
CID 43479274

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one (CID 43523996) is 7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one is CC(Nc1cc2c(cc1N)OCC(=O)N2)c1ccncc1.
What is the InChIKey of 7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is OHWHQVASPLJHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-9(10-2-4-17-5-3-10)18-12-7-13-14(6-11(12)16)21-8-15(20)19-13/h2-7,9,18H,8,16H2,1H3,(H,19,20).
What are the key properties of 7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one?
7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 284.32 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43523996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).