[3-(azetidine-1-carbonyl)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

C26H27FN6O4 — CID 146463273

IUPAC[3-(azetidine-1-carbonyl)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
SMILESCc1c(-c2cc3cc(NC(=O)OC4CC(C(=O)N5CCC5)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H27FN6O4/c1-13-18(11-31-24-23(13)29-3-6-36-24)17-9-14-10-20(30-12-19(14)22(28)21(17)27)32-26(35)37-16-7-15(8-16)25(34)33-4-2-5-33/h9-12,15-16,29H,2-8,28H2,1H3,(H,30,32,35)
InChIKeyXWSJHCXZAIETOO-UHFFFAOYSA-N
MW506.54 g/mol
LogP3.69
Rot. Bonds4

About [3-(azetidine-1-carbonyl)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

[3-(azetidine-1-carbonyl)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 146463273) has the molecular formula C26H27FN6O4 and a molecular weight of 506.54 g/mol. Its IUPAC name is [3-(azetidine-1-carbonyl)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 Name[3-(azetidine-1-carbonyl)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 CID146463273
Molecular FormulaC26H27FN6O4
Molecular Weight506.54 g/mol
Exact Mass506.21
IUPAC Name[3-(azetidine-1-carbonyl)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
SMILESCc1c(-c2cc3cc(NC(=O)OC4CC(C(=O)N5CCC5)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H27FN6O4/c1-13-18(11-31-24-23(13)29-3-6-36-24)17-9-14-10-20(30-12-19(14)22(28)21(17)27)32-26(35)37-16-7-15(8-16)25(34)33-4-2-5-33/h9-12,15-16,29H,2-8,28H2,1H3,(H,30,32,35)
InChIKeyXWSJHCXZAIETOO-UHFFFAOYSA-N
XLogP3.69
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 53.69
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 [3-(azetidine-1-carbonyl)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 [3-(azetidine-1-carbonyl)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 146463273) is [3-(azetidine-1-carbonyl)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 [3-(azetidine-1-carbonyl)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 [3-(azetidine-1-carbonyl)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)OC4CC(C(=O)N5CCC5)C4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [3-(azetidine-1-carbonyl)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 XWSJHCXZAIETOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4/c1-13-18(11-31-24-23(13)29-3-6-36-24)17-9-14-10-20(30-12-19(14)22(28)21(17)27)32-26(35)37-16-7-15(8-16)25(34)33-4-2-5-33/h9-12,15-16,29H,2-8,28H2,1H3,(H,30,32,35).
What are the key properties of [3-(azetidine-1-carbonyl)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?
[3-(azetidine-1-carbonyl)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 506.54 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azetidine-1-carbonyl)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 146463273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).