7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one

C15H16N4O2 — CID 43479162

IUPAC7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1NCCc1ccccn1)NC(=O)CO2
InChIInChI=1S/C15H16N4O2/c16-11-7-14-13(19-15(20)9-21-14)8-12(11)18-6-4-10-3-1-2-5-17-10/h1-3,5,7-8,18H,4,6,9,16H2,(H,19,20)
InChIKeyCGTXEVUWZTVCPM-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.65
Rot. Bonds4

About 7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one

7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 43479162) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one
PubChem CID43479162
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1NCCc1ccccn1)NC(=O)CO2
InChIInChI=1S/C15H16N4O2/c16-11-7-14-13(19-15(20)9-21-14)8-12(11)18-6-4-10-3-1-2-5-17-10/h1-3,5,7-8,18H,4,6,9,16H2,(H,19,20)
InChIKeyCGTXEVUWZTVCPM-UHFFFAOYSA-N
XLogP1.65
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.65
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
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 43692882
5-amino-6-(pyridin-2-ylmethylamino)-1,3-dihydroindol-2-one
CID 43451706
7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 61400882
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one
CID 63294887
7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
CID 79561041
7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43523996
7-amino-6-(2-methoxyanilino)-4H-1,4-benzoxazin-3-one
CID 43479244
4-chloro-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 115468470

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one (CID 43479162) is 7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one is Nc1cc2c(cc1NCCc1ccccn1)NC(=O)CO2.
What is the InChIKey of 7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is CGTXEVUWZTVCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c16-11-7-14-13(19-15(20)9-21-14)8-12(11)18-6-4-10-3-1-2-5-17-10/h1-3,5,7-8,18H,4,6,9,16H2,(H,19,20).
What are the key properties of 7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one?
7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 284.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43479162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).