[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

C26H27F3N6O3 — CID 146463988

IUPAC[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CC5(C4)CN(CC(F)F)C5)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H27F3N6O3/c1-13-17(8-33-24-23(13)31-2-3-37-24)16-4-14-5-20(32-9-18(14)22(30)21(16)29)34-25(36)38-15-6-26(7-15)11-35(12-26)10-19(27)28/h4-5,8-9,15,19,31H,2-3,6-7,10-12,30H2,1H3,(H,32,34,36)
InChIKeyONBVHUMBEISBCY-UHFFFAOYSA-N
MW528.54 g/mol
LogP4.41
Rot. Bonds5

About [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (PubChem CID 146463988) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
PubChem CID146463988
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CC5(C4)CN(CC(F)F)C5)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H27F3N6O3/c1-13-17(8-33-24-23(13)31-2-3-37-24)16-4-14-5-20(32-9-18(14)22(30)21(16)29)34-25(36)38-15-6-26(7-15)11-35(12-26)10-19(27)28/h4-5,8-9,15,19,31H,2-3,6-7,10-12,30H2,1H3,(H,32,34,36)
InChIKeyONBVHUMBEISBCY-UHFFFAOYSA-N
XLogP4.41
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
The IUPAC name of [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (CID 146463988) is [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.
What is the SMILES notation for [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
The canonical SMILES for [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)OC4CC5(C4)CN(CC(F)F)C5)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
The InChIKey is ONBVHUMBEISBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-13-17(8-33-24-23(13)31-2-3-37-24)16-4-14-5-20(32-9-18(14)22(30)21(16)29)34-25(36)38-15-6-26(7-15)11-35(12-26)10-19(27)28/h4-5,8-9,15,19,31H,2-3,6-7,10-12,30H2,1H3,(H,32,34,36).
What are the key properties of [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate has a molecular weight of 528.54 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 146463988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).