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

C13H17N3O3 — CID 63294887

IUPAC7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1NCC(O)C1CC1)NC(=O)CO2
InChIInChI=1S/C13H17N3O3/c14-8-3-12-10(16-13(18)6-19-12)4-9(8)15-5-11(17)7-1-2-7/h3-4,7,11,15,17H,1-2,5-6,14H2,(H,16,18)
InChIKeyBXZCYPFOXDIPFB-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.78
Rot. Bonds4

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

7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 63294887) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID63294887
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1NCC(O)C1CC1)NC(=O)CO2
InChIInChI=1S/C13H17N3O3/c14-8-3-12-10(16-13(18)6-19-12)4-9(8)15-5-11(17)7-1-2-7/h3-4,7,11,15,17H,1-2,5-6,14H2,(H,16,18)
InChIKeyBXZCYPFOXDIPFB-UHFFFAOYSA-N
XLogP0.78
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.78
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

7-amino-6-(dicyclopropylmethylamino)-4H-1,4-benzoxazin-3-one
CID 61479289
7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
CID 64926874
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-methylacetamide
CID 43479338
7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one
CID 107316519
5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide
CID 106234227
7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one
CID 106155204
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
CID 79561041
7-amino-6-[(3-ethyl-2-methylcyclopentyl)amino]-4H-1,4-benzoxazin-3-one
CID 64921513
3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106095684
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one (CID 63294887) is 7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one is Nc1cc2c(cc1NCC(O)C1CC1)NC(=O)CO2.
What is the InChIKey of 7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is BXZCYPFOXDIPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-8-3-12-10(16-13(18)6-19-12)4-9(8)15-5-11(17)7-1-2-7/h3-4,7,11,15,17H,1-2,5-6,14H2,(H,16,18).
What are the key properties of 7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one?
7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 263.30 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 63294887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).