[8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid

C23H23F2N5O4 — CID 146464882

IUPAC[8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid
SMILESCc1c(-c2cc3cc(N(C(=O)O)C4COCC4C)ncc3c(N)c2F)cnc2c1NCC(F)O2
InChIInChI=1S/C23H23F2N5O4/c1-10-8-33-9-16(10)30(23(31)32)18-4-12-3-13(19(25)20(26)15(12)6-27-18)14-5-29-22-21(11(14)2)28-7-17(24)34-22/h3-6,10,16-17,28H,7-9,26H2,1-2H3,(H,31,32)
InChIKeyTUBQQGBXVARLNG-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.95
Rot. Bonds3

About [8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid

[8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid (PubChem CID 146464882) has the molecular formula C23H23F2N5O4 and a molecular weight of 471.46 g/mol. Its IUPAC name is [8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid.

Molecular Properties

Compound Name[8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid
PubChem CID146464882
Molecular FormulaC23H23F2N5O4
Molecular Weight471.46 g/mol
Exact Mass471.17
IUPAC Name[8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid
SMILESCc1c(-c2cc3cc(N(C(=O)O)C4COCC4C)ncc3c(N)c2F)cnc2c1NCC(F)O2
InChIInChI=1S/C23H23F2N5O4/c1-10-8-33-9-16(10)30(23(31)32)18-4-12-3-13(19(25)20(26)15(12)6-27-18)14-5-29-22-21(11(14)2)28-7-17(24)34-22/h3-6,10,16-17,28H,7-9,26H2,1-2H3,(H,31,32)
InChIKeyTUBQQGBXVARLNG-UHFFFAOYSA-N
XLogP3.95
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid?
The IUPAC name of [8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid (CID 146464882) is [8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid.
What is the SMILES notation for [8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid?
The canonical SMILES for [8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid is Cc1c(-c2cc3cc(N(C(=O)O)C4COCC4C)ncc3c(N)c2F)cnc2c1NCC(F)O2.
What is the InChIKey of [8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid?
The InChIKey is TUBQQGBXVARLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O4/c1-10-8-33-9-16(10)30(23(31)32)18-4-12-3-13(19(25)20(26)15(12)6-27-18)14-5-29-22-21(11(14)2)28-7-17(24)34-22/h3-6,10,16-17,28H,7-9,26H2,1-2H3,(H,31,32).
What are the key properties of [8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid?
[8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid has a molecular weight of 471.46 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-amino-7-fluoro-6-(3-fluoro-8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-methyloxolan-3-yl)carbamic acid is sourced from PubChem (CID 146464882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).