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

C26H22F2N8O — CID 146310321

IUPACN-[7,8-difluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(F)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H22F2N8O/c1-14-18(11-32-26-25(14)30-4-7-37-26)17-8-15-9-20(31-12-19(15)24(28)23(17)27)33-21-10-16-2-5-35-6-3-29-22(35)13-36(16)34-21/h3,6,8-12,30H,2,4-5,7,13H2,1H3,(H,31,33,34)
InChIKeyREEURDIBEPROGS-UHFFFAOYSA-N
MW500.51 g/mol
LogP4.43
Rot. Bonds3

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

N-[7,8-difluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine (PubChem CID 146310321) has the molecular formula C26H22F2N8O and a molecular weight of 500.51 g/mol. Its IUPAC name is N-[7,8-difluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine.

Molecular Properties

Compound NameN-[7,8-difluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine
PubChem CID146310321
Molecular FormulaC26H22F2N8O
Molecular Weight500.51 g/mol
Exact Mass500.19
IUPAC NameN-[7,8-difluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(F)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H22F2N8O/c1-14-18(11-32-26-25(14)30-4-7-37-26)17-8-15-9-20(31-12-19(15)24(28)23(17)27)33-21-10-16-2-5-35-6-3-29-22(35)13-36(16)34-21/h3,6,8-12,30H,2,4-5,7,13H2,1H3,(H,31,33,34)
InChIKeyREEURDIBEPROGS-UHFFFAOYSA-N
XLogP4.43
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[7,8-difluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,7,13-tetrazatricyclo[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-[7,8-difluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine?
The IUPAC name of N-[7,8-difluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine (CID 146310321) is N-[7,8-difluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine.
What is the SMILES notation for N-[7,8-difluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine?
The canonical SMILES for N-[7,8-difluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine is Cc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(F)c2F)cnc2c1NCCO2.
What is the InChIKey of N-[7,8-difluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine?
The InChIKey is REEURDIBEPROGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N8O/c1-14-18(11-32-26-25(14)30-4-7-37-26)17-8-15-9-20(31-12-19(15)24(28)23(17)27)33-21-10-16-2-5-35-6-3-29-22(35)13-36(16)34-21/h3,6,8-12,30H,2,4-5,7,13H2,1H3,(H,31,33,34).
What are the key properties of N-[7,8-difluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine?
N-[7,8-difluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine has a molecular weight of 500.51 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7,8-difluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-amine is sourced from PubChem (CID 146310321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).