trans-(1R,2R)-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 135343138

IUPACtrans-(1R,2R)-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
SMILESCc1c(-c2cc3cc(NC(=O)[C@@H]4C[C@@H]4CCO)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)/t12-,14+/m0/s1
InChIKeyDBVMWAHNBQOWBK-GXTWGEPZSA-N
MW437.48 g/mol
LogP3.09
Rot. Bonds5

About trans-(1R,2R)-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

trans-(1R,2R)-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 135343138) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is trans-(1R,2R)-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 Nametrans-(1R,2R)-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 CID135343138
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Nametrans-(1R,2R)-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
SMILESCc1c(-c2cc3cc(NC(=O)[C@@H]4C[C@@H]4CCO)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)/t12-,14+/m0/s1
InChIKeyDBVMWAHNBQOWBK-GXTWGEPZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-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 trans-(1R,2R)-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 135343138) is trans-(1R,2R)-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 trans-(1R,2R)-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 trans-(1R,2R)-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)[C@@H]4C[C@@H]4CCO)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of trans-(1R,2R)-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-GXTWGEPZSA-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)/t12-,14+/m0/s1.
What are the key properties of trans-(1R,2R)-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?
trans-(1R,2R)-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 trans-(1R,2R)-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 135343138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).