7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one

C13H19N3O3 — CID 107316519

IUPAC7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1NCCCCCO)NC(=O)CO2
InChIInChI=1S/C13H19N3O3/c14-9-6-12-11(16-13(18)8-19-12)7-10(9)15-4-2-1-3-5-17/h6-7,15,17H,1-5,8,14H2,(H,16,18)
InChIKeyYRNDLDZRESCMFK-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.17
Rot. Bonds6

About 7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one

7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 107316519) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one
PubChem CID107316519
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1NCCCCCO)NC(=O)CO2
InChIInChI=1S/C13H19N3O3/c14-9-6-12-11(16-13(18)8-19-12)7-10(9)15-4-2-1-3-5-17/h6-7,15,17H,1-5,8,14H2,(H,16,18)
InChIKeyYRNDLDZRESCMFK-UHFFFAOYSA-N
XLogP1.17
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide
CID 106234227
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
6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479255
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
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407
3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106095684
7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43479162
7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
CID 79561041
7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 80685011
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one (CID 107316519) is 7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one is Nc1cc2c(cc1NCCCCCO)NC(=O)CO2.
What is the InChIKey of 7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is YRNDLDZRESCMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c14-9-6-12-11(16-13(18)8-19-12)7-10(9)15-4-2-1-3-5-17/h6-7,15,17H,1-5,8,14H2,(H,16,18).
What are the key properties of 7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one?
7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 265.31 g/mol, XLogP of 1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 107316519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).