cyclobutyl 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

C22H22FN5O3 — CID 146463873

IUPACcyclobutyl 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)OC4CCC4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C22H22FN5O3/c1-11-15(9-27-21-20(11)25-5-6-30-21)14-7-12-8-17(26-10-16(12)19(24)18(14)23)28-22(29)31-13-3-2-4-13/h7-10,13,25H,2-6,24H2,1H3,(H,26,28,29)
InChIKeyWWJMHJYLJLAGGQ-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.23
Rot. Bonds3

About cyclobutyl 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

cyclobutyl 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 146463873) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is cyclobutyl 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 Namecyclobutyl 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 CID146463873
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Namecyclobutyl 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)OC4CCC4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C22H22FN5O3/c1-11-15(9-27-21-20(11)25-5-6-30-21)14-7-12-8-17(26-10-16(12)19(24)18(14)23)28-22(29)31-13-3-2-4-13/h7-10,13,25H,2-6,24H2,1H3,(H,26,28,29)
InChIKeyWWJMHJYLJLAGGQ-UHFFFAOYSA-N
XLogP4.23
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 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 cyclobutyl 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 146463873) is cyclobutyl 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 cyclobutyl 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 cyclobutyl 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)OC4CCC4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of cyclobutyl 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 WWJMHJYLJLAGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-11-15(9-27-21-20(11)25-5-6-30-21)14-7-12-8-17(26-10-16(12)19(24)18(14)23)28-22(29)31-13-3-2-4-13/h7-10,13,25H,2-6,24H2,1H3,(H,26,28,29).
What are the key properties of cyclobutyl 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?
cyclobutyl 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 423.45 g/mol, XLogP of 4.23, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 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 146463873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).