N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine

C25H22FN9O — CID 146310276

IUPACN-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nncn4CC5)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C25H22FN9O/c1-14-19(11-29-25-24(14)27-3-5-36-25)18-6-15-8-21(28-10-16(15)7-20(18)26)31-22-9-17-2-4-34-13-30-32-23(34)12-35(17)33-22/h6-11,13,27H,2-5,12H2,1H3,(H,28,31,33)
InChIKeyABUFTLKWDWHBJI-UHFFFAOYSA-N
MW483.51 g/mol
LogP3.68
Rot. Bonds3

About N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine

N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine (PubChem CID 146310276) has the molecular formula C25H22FN9O and a molecular weight of 483.51 g/mol. Its IUPAC name is N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine.

Molecular Properties

Compound NameN-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine
PubChem CID146310276
Molecular FormulaC25H22FN9O
Molecular Weight483.51 g/mol
Exact Mass483.19
IUPAC NameN-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nncn4CC5)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C25H22FN9O/c1-14-19(11-29-25-24(14)27-3-5-36-25)18-6-15-8-21(28-10-16(15)7-20(18)26)31-22-9-17-2-4-34-13-30-32-23(34)12-35(17)33-22/h6-11,13,27H,2-5,12H2,1H3,(H,28,31,33)
InChIKeyABUFTLKWDWHBJI-UHFFFAOYSA-N
XLogP3.68
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine?
The IUPAC name of N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine (CID 146310276) is N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine.
What is the SMILES notation for N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine?
The canonical SMILES for N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine is Cc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nncn4CC5)ncc3cc2F)cnc2c1NCCO2.
What is the InChIKey of N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine?
The InChIKey is ABUFTLKWDWHBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN9O/c1-14-19(11-29-25-24(14)27-3-5-36-25)18-6-15-8-21(28-10-16(15)7-20(18)26)31-22-9-17-2-4-34-13-30-32-23(34)12-35(17)33-22/h6-11,13,27H,2-5,12H2,1H3,(H,28,31,33).
What are the key properties of N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine?
N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine has a molecular weight of 483.51 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,5,7,13-pentazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine is sourced from PubChem (CID 146310276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).