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

C23H24FN5O3 — CID 146464649

IUPAC1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1-(oxan-2-yl)urea
SMILESCc1c(-c2cc3cc(N(C(N)=O)C4CCCCO4)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C23H24FN5O3/c1-13-17(12-28-22-21(13)26-5-7-32-22)16-8-14-10-19(27-11-15(14)9-18(16)24)29(23(25)30)20-4-2-3-6-31-20/h8-12,20,26H,2-7H2,1H3,(H2,25,30)
InChIKeyGCZAVPJFLCYEOX-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.96
Rot. Bonds3

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

1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1-(oxan-2-yl)urea (PubChem CID 146464649) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1-(oxan-2-yl)urea.

Molecular Properties

Compound Name1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1-(oxan-2-yl)urea
PubChem CID146464649
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1-(oxan-2-yl)urea
SMILESCc1c(-c2cc3cc(N(C(N)=O)C4CCCCO4)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C23H24FN5O3/c1-13-17(12-28-22-21(13)26-5-7-32-22)16-8-14-10-19(27-11-15(14)9-18(16)24)29(23(25)30)20-4-2-3-6-31-20/h8-12,20,26H,2-7H2,1H3,(H2,25,30)
InChIKeyGCZAVPJFLCYEOX-UHFFFAOYSA-N
XLogP3.96
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1-(oxan-2-yl)urea?
The IUPAC name of 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1-(oxan-2-yl)urea (CID 146464649) is 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1-(oxan-2-yl)urea.
What is the SMILES notation for 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1-(oxan-2-yl)urea?
The canonical SMILES for 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1-(oxan-2-yl)urea is Cc1c(-c2cc3cc(N(C(N)=O)C4CCCCO4)ncc3cc2F)cnc2c1NCCO2.
What is the InChIKey of 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1-(oxan-2-yl)urea?
The InChIKey is GCZAVPJFLCYEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-13-17(12-28-22-21(13)26-5-7-32-22)16-8-14-10-19(27-11-15(14)9-18(16)24)29(23(25)30)20-4-2-3-6-31-20/h8-12,20,26H,2-7H2,1H3,(H2,25,30).
What are the key properties of 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1-(oxan-2-yl)urea?
1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1-(oxan-2-yl)urea has a molecular weight of 437.48 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1-(oxan-2-yl)urea is sourced from PubChem (CID 146464649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).