3-[4-amino-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoro-7-(methylamino)-2H-1,3-benzoxazin-4-one

C19H23FN4O3 — CID 58617266

IUPAC3-[4-amino-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoro-7-(methylamino)-2H-1,3-benzoxazin-4-one
SMILESCNc1cc2c(cc1F)C(=O)N(c1ccc(N)cc1OCCN(C)C)CO2
InChIInChI=1S/C19H23FN4O3/c1-22-15-10-17-13(9-14(15)20)19(25)24(11-27-17)16-5-4-12(21)8-18(16)26-7-6-23(2)3/h4-5,8-10,22H,6-7,11,21H2,1-3H3
InChIKeyYHVGGIKILPNOAD-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.39
Rot. Bonds6

About 3-[4-amino-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoro-7-(methylamino)-2H-1,3-benzoxazin-4-one

3-[4-amino-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoro-7-(methylamino)-2H-1,3-benzoxazin-4-one (PubChem CID 58617266) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-[4-amino-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoro-7-(methylamino)-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name3-[4-amino-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoro-7-(methylamino)-2H-1,3-benzoxazin-4-one
PubChem CID58617266
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name3-[4-amino-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoro-7-(methylamino)-2H-1,3-benzoxazin-4-one
SMILESCNc1cc2c(cc1F)C(=O)N(c1ccc(N)cc1OCCN(C)C)CO2
InChIInChI=1S/C19H23FN4O3/c1-22-15-10-17-13(9-14(15)20)19(25)24(11-27-17)16-5-4-12(21)8-18(16)26-7-6-23(2)3/h4-5,8-10,22H,6-7,11,21H2,1-3H3
InChIKeyYHVGGIKILPNOAD-UHFFFAOYSA-N
XLogP2.39
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoro-7-(methylamino)-2H-1,3-benzoxazin-4-one?
The IUPAC name of 3-[4-amino-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoro-7-(methylamino)-2H-1,3-benzoxazin-4-one (CID 58617266) is 3-[4-amino-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoro-7-(methylamino)-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for 3-[4-amino-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoro-7-(methylamino)-2H-1,3-benzoxazin-4-one?
The canonical SMILES for 3-[4-amino-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoro-7-(methylamino)-2H-1,3-benzoxazin-4-one is CNc1cc2c(cc1F)C(=O)N(c1ccc(N)cc1OCCN(C)C)CO2.
What is the InChIKey of 3-[4-amino-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoro-7-(methylamino)-2H-1,3-benzoxazin-4-one?
The InChIKey is YHVGGIKILPNOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-22-15-10-17-13(9-14(15)20)19(25)24(11-27-17)16-5-4-12(21)8-18(16)26-7-6-23(2)3/h4-5,8-10,22H,6-7,11,21H2,1-3H3.
What are the key properties of 3-[4-amino-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoro-7-(methylamino)-2H-1,3-benzoxazin-4-one?
3-[4-amino-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoro-7-(methylamino)-2H-1,3-benzoxazin-4-one has a molecular weight of 374.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoro-7-(methylamino)-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 58617266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).