N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide

C23H24FN5O3 — CID 135343136

IUPACN-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide
SMILESCc1c(-c2cc3cc(NC(=O)C4CC4CCO)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H24FN5O3/c1-11-16(9-28-23-21(11)26-3-5-32-23)15-7-13-8-18(27-10-17(13)20(25)19(15)24)29-22(31)14-6-12(14)2-4-30/h7-10,12,14,26,30H,2-6,25H2,1H3,(H,27,29,31)
InChIKeyDBVMWAHNBQOWBK-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.09
Rot. Bonds5

About N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide

N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide (PubChem CID 135343136) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide
PubChem CID135343136
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC NameN-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide
SMILESCc1c(-c2cc3cc(NC(=O)C4CC4CCO)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H24FN5O3/c1-11-16(9-28-23-21(11)26-3-5-32-23)15-7-13-8-18(27-10-17(13)20(25)19(15)24)29-22(31)14-6-12(14)2-4-30/h7-10,12,14,26,30H,2-6,25H2,1H3,(H,27,29,31)
InChIKeyDBVMWAHNBQOWBK-UHFFFAOYSA-N
XLogP3.09
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide (CID 135343136) is N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide is Cc1c(-c2cc3cc(NC(=O)C4CC4CCO)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide?
The InChIKey is DBVMWAHNBQOWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-11-16(9-28-23-21(11)26-3-5-32-23)15-7-13-8-18(27-10-17(13)20(25)19(15)24)29-22(31)14-6-12(14)2-4-30/h7-10,12,14,26,30H,2-6,25H2,1H3,(H,27,29,31).
What are the key properties of N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide?
N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide has a molecular weight of 437.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-(2-hydroxyethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135343136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).