1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea

C22H23FN6O3 — CID 146464085

IUPAC1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea
SMILESCc1c(-c2cc3cc(NC(=O)N[C@@H]4CCOC4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C22H23FN6O3/c1-11-15(8-27-21-20(11)25-3-5-32-21)14-6-12-7-17(26-9-16(12)19(24)18(14)23)29-22(30)28-13-2-4-31-10-13/h6-9,13,25H,2-5,10,24H2,1H3,(H2,26,28,29,30)/t13-/m1/s1
InChIKeyHNJZZRTUGNGVOM-CYBMUJFWSA-N
MW438.46 g/mol
LogP3.04
Rot. Bonds3

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

1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea (PubChem CID 146464085) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea
PubChem CID146464085
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea
SMILESCc1c(-c2cc3cc(NC(=O)N[C@@H]4CCOC4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C22H23FN6O3/c1-11-15(8-27-21-20(11)25-3-5-32-21)14-6-12-7-17(26-9-16(12)19(24)18(14)23)29-22(30)28-13-2-4-31-10-13/h6-9,13,25H,2-5,10,24H2,1H3,(H2,26,28,29,30)/t13-/m1/s1
InChIKeyHNJZZRTUGNGVOM-CYBMUJFWSA-N
XLogP3.04
TPSA123.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.04
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 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea?
The IUPAC name of 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea (CID 146464085) is 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea.
What is the SMILES notation for 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea?
The canonical SMILES for 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea is Cc1c(-c2cc3cc(NC(=O)N[C@@H]4CCOC4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea?
The InChIKey is HNJZZRTUGNGVOM-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-11-15(8-27-21-20(11)25-3-5-32-21)14-6-12-7-17(26-9-16(12)19(24)18(14)23)29-22(30)28-13-2-4-31-10-13/h6-9,13,25H,2-5,10,24H2,1H3,(H2,26,28,29,30)/t13-/m1/s1.
What are the key properties of 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea?
1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea has a molecular weight of 438.46 g/mol, XLogP of 3.04, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(3R)-oxolan-3-yl]urea is sourced from PubChem (CID 146464085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).