[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl] N-(4-methyloxolan-3-yl)carbamate

C24H26FN5O4 — CID 175139812

IUPAC[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl] N-(4-methyloxolan-3-yl)carbamate
SMILESCCc1c(-c2cc3cc(OC(=O)NC4COCC4C)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H26FN5O4/c1-3-14-17(9-29-23-22(14)27-4-5-33-23)15-6-13-7-19(28-8-16(13)21(26)20(15)25)34-24(31)30-18-11-32-10-12(18)2/h6-9,12,18,27H,3-5,10-11,26H2,1-2H3,(H,30,31)
InChIKeyMJOPLGUCAYGAOR-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.51
Rot. Bonds4

About [8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl] N-(4-methyloxolan-3-yl)carbamate

[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl] N-(4-methyloxolan-3-yl)carbamate (PubChem CID 175139812) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is [8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl] N-(4-methyloxolan-3-yl)carbamate.

Molecular Properties

Compound Name[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl] N-(4-methyloxolan-3-yl)carbamate
PubChem CID175139812
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl] N-(4-methyloxolan-3-yl)carbamate
SMILESCCc1c(-c2cc3cc(OC(=O)NC4COCC4C)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H26FN5O4/c1-3-14-17(9-29-23-22(14)27-4-5-33-23)15-6-13-7-19(28-8-16(13)21(26)20(15)25)34-24(31)30-18-11-32-10-12(18)2/h6-9,12,18,27H,3-5,10-11,26H2,1-2H3,(H,30,31)
InChIKeyMJOPLGUCAYGAOR-UHFFFAOYSA-N
XLogP3.51
TPSA120.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.51
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 [8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl] N-(4-methyloxolan-3-yl)carbamate?
The IUPAC name of [8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl] N-(4-methyloxolan-3-yl)carbamate (CID 175139812) is [8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl] N-(4-methyloxolan-3-yl)carbamate.
What is the SMILES notation for [8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl] N-(4-methyloxolan-3-yl)carbamate?
The canonical SMILES for [8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl] N-(4-methyloxolan-3-yl)carbamate is CCc1c(-c2cc3cc(OC(=O)NC4COCC4C)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl] N-(4-methyloxolan-3-yl)carbamate?
The InChIKey is MJOPLGUCAYGAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-3-14-17(9-29-23-22(14)27-4-5-33-23)15-6-13-7-19(28-8-16(13)21(26)20(15)25)34-24(31)30-18-11-32-10-12(18)2/h6-9,12,18,27H,3-5,10-11,26H2,1-2H3,(H,30,31).
What are the key properties of [8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl] N-(4-methyloxolan-3-yl)carbamate?
[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl] N-(4-methyloxolan-3-yl)carbamate has a molecular weight of 467.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl] N-(4-methyloxolan-3-yl)carbamate is sourced from PubChem (CID 175139812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).