1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-methylurea

C19H19FN6O2 — CID 135342748

IUPAC1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-methylurea
SMILESCNC(=O)Nc1cc2cc(-c3cnc4c(c3C)NCCO4)c(F)c(N)c2cn1
InChIInChI=1S/C19H19FN6O2/c1-9-12(7-25-18-17(9)23-3-4-28-18)11-5-10-6-14(26-19(27)22-2)24-8-13(10)16(21)15(11)20/h5-8,23H,3-4,21H2,1-2H3,(H2,22,24,26,27)
InChIKeyUXGOLCTXMSUQAL-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.88
Rot. Bonds2

About 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-methylurea

1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-methylurea (PubChem CID 135342748) has the molecular formula C19H19FN6O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-methylurea
PubChem CID135342748
Molecular FormulaC19H19FN6O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-methylurea
SMILESCNC(=O)Nc1cc2cc(-c3cnc4c(c3C)NCCO4)c(F)c(N)c2cn1
InChIInChI=1S/C19H19FN6O2/c1-9-12(7-25-18-17(9)23-3-4-28-18)11-5-10-6-14(26-19(27)22-2)24-8-13(10)16(21)15(11)20/h5-8,23H,3-4,21H2,1-2H3,(H2,22,24,26,27)
InChIKeyUXGOLCTXMSUQAL-UHFFFAOYSA-N
XLogP2.88
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.88
H-Bond Donors ≤ 54
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 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-methylurea?
The IUPAC name of 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-methylurea (CID 135342748) is 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-methylurea?
The canonical SMILES for 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-methylurea is CNC(=O)Nc1cc2cc(-c3cnc4c(c3C)NCCO4)c(F)c(N)c2cn1.
What is the InChIKey of 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-methylurea?
The InChIKey is UXGOLCTXMSUQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O2/c1-9-12(7-25-18-17(9)23-3-4-28-18)11-5-10-6-14(26-19(27)22-2)24-8-13(10)16(21)15(11)20/h5-8,23H,3-4,21H2,1-2H3,(H2,22,24,26,27).
What are the key properties of 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-methylurea?
1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-methylurea has a molecular weight of 382.40 g/mol, XLogP of 2.88, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-methylurea is sourced from PubChem (CID 135342748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).