6-azaspiro[3.4]octan-2-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

C25H27FN6O3 — CID 146464068

IUPAC6-azaspiro[3.4]octan-2-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(CCNC5)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C25H27FN6O3/c1-13-17(10-31-23-22(13)29-4-5-34-23)16-6-14-7-19(30-11-18(14)21(27)20(16)26)32-24(33)35-15-8-25(9-15)2-3-28-12-25/h6-7,10-11,15,28-29H,2-5,8-9,12,27H2,1H3,(H,30,32,33)
InChIKeyPKNSNAAGWREJJG-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.82
Rot. Bonds3

About 6-azaspiro[3.4]octan-2-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

6-azaspiro[3.4]octan-2-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 146464068) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 6-azaspiro[3.4]octan-2-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 Name6-azaspiro[3.4]octan-2-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 CID146464068
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name6-azaspiro[3.4]octan-2-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(CCNC5)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C25H27FN6O3/c1-13-17(10-31-23-22(13)29-4-5-34-23)16-6-14-7-19(30-11-18(14)21(27)20(16)26)32-24(33)35-15-8-25(9-15)2-3-28-12-25/h6-7,10-11,15,28-29H,2-5,8-9,12,27H2,1H3,(H,30,32,33)
InChIKeyPKNSNAAGWREJJG-UHFFFAOYSA-N
XLogP3.82
TPSA123.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-azaspiro[3.4]octan-2-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 with MolForge

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Related Compounds

CID 146488372
CID 146488372
CID 135342602
CID 135342602
CID 135342748
CID 135342748
CID 135342759
CID 135342759
CID 135342827
CID 135342827
CID 135342858
CID 135342858
CID 135342886
CID 135342886
CID 135342930
CID 135342930
CID 135343015
CID 135343015
CID 135343111
CID 135343111
CID 135343175
CID 135343175
CID 135343180
CID 135343180

Frequently Asked Questions

What is the IUPAC name of 6-azaspiro[3.4]octan-2-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 6-azaspiro[3.4]octan-2-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 146464068) is 6-azaspiro[3.4]octan-2-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 6-azaspiro[3.4]octan-2-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 6-azaspiro[3.4]octan-2-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(CCNC5)C4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 6-azaspiro[3.4]octan-2-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 PKNSNAAGWREJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-13-17(10-31-23-22(13)29-4-5-34-23)16-6-14-7-19(30-11-18(14)21(27)20(16)26)32-24(33)35-15-8-25(9-15)2-3-28-12-25/h6-7,10-11,15,28-29H,2-5,8-9,12,27H2,1H3,(H,30,32,33).
What are the key properties of 6-azaspiro[3.4]octan-2-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?
6-azaspiro[3.4]octan-2-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 478.53 g/mol, XLogP of 3.82, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaspiro[3.4]octan-2-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 146464068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).