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

C21H21FN6O2 — CID 147742802

IUPAC1-(azetidin-3-yl)-3-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea
SMILESCc1c(-c2cc3cc(NC(=O)NC4CNC4)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C21H21FN6O2/c1-11-16(10-26-20-19(11)24-2-3-30-20)15-4-12-6-18(25-7-13(12)5-17(15)22)28-21(29)27-14-8-23-9-14/h4-7,10,14,23-24H,2-3,8-9H2,1H3,(H2,25,27,28,29)
InChIKeyHARBXGDTOBVUCH-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.64
Rot. Bonds3

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

1-(azetidin-3-yl)-3-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea (PubChem CID 147742802) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-3-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea.

Molecular Properties

Compound Name1-(azetidin-3-yl)-3-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea
PubChem CID147742802
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name1-(azetidin-3-yl)-3-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea
SMILESCc1c(-c2cc3cc(NC(=O)NC4CNC4)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C21H21FN6O2/c1-11-16(10-26-20-19(11)24-2-3-30-20)15-4-12-6-18(25-7-13(12)5-17(15)22)28-21(29)27-14-8-23-9-14/h4-7,10,14,23-24H,2-3,8-9H2,1H3,(H2,25,27,28,29)
InChIKeyHARBXGDTOBVUCH-UHFFFAOYSA-N
XLogP2.64
TPSA100.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(azetidin-3-yl)-3-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-3-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea?
The IUPAC name of 1-(azetidin-3-yl)-3-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea (CID 147742802) is 1-(azetidin-3-yl)-3-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea.
What is the SMILES notation for 1-(azetidin-3-yl)-3-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea?
The canonical SMILES for 1-(azetidin-3-yl)-3-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea is Cc1c(-c2cc3cc(NC(=O)NC4CNC4)ncc3cc2F)cnc2c1NCCO2.
What is the InChIKey of 1-(azetidin-3-yl)-3-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea?
The InChIKey is HARBXGDTOBVUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-11-16(10-26-20-19(11)24-2-3-30-20)15-4-12-6-18(25-7-13(12)5-17(15)22)28-21(29)27-14-8-23-9-14/h4-7,10,14,23-24H,2-3,8-9H2,1H3,(H2,25,27,28,29).
What are the key properties of 1-(azetidin-3-yl)-3-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea?
1-(azetidin-3-yl)-3-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea has a molecular weight of 408.44 g/mol, XLogP of 2.64, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-3-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea is sourced from PubChem (CID 147742802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).