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-[(1S,2R)-2-methylcyclopropyl]urea

C22H23FN6O2 — CID 146463665

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-[(1S,2R)-2-methylcyclopropyl]urea
SMILESCc1c(-c2cc3cc(NC(=O)N[C@H]4C[C@H]4C)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C22H23FN6O2/c1-10-5-16(10)28-22(30)29-17-7-12-6-13(18(23)19(24)15(12)9-26-17)14-8-27-21-20(11(14)2)25-3-4-31-21/h6-10,16,25H,3-5,24H2,1-2H3,(H2,26,28,29,30)/t10-,16+/m1/s1
InChIKeyOLJLOBXIXPHTEK-HWPZZCPQSA-N
MW422.46 g/mol
LogP3.66
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-[(1S,2R)-2-methylcyclopropyl]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-[(1S,2R)-2-methylcyclopropyl]urea (PubChem CID 146463665) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 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-[(1S,2R)-2-methylcyclopropyl]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-[(1S,2R)-2-methylcyclopropyl]urea
PubChem CID146463665
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
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-[(1S,2R)-2-methylcyclopropyl]urea
SMILESCc1c(-c2cc3cc(NC(=O)N[C@H]4C[C@H]4C)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C22H23FN6O2/c1-10-5-16(10)28-22(30)29-17-7-12-6-13(18(23)19(24)15(12)9-26-17)14-8-27-21-20(11(14)2)25-3-4-31-21/h6-10,16,25H,3-5,24H2,1-2H3,(H2,26,28,29,30)/t10-,16+/m1/s1
InChIKeyOLJLOBXIXPHTEK-HWPZZCPQSA-N
XLogP3.66
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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-[(1S,2R)-2-methylcyclopropyl]urea with MolForge

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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-[(1S,2R)-2-methylcyclopropyl]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-[(1S,2R)-2-methylcyclopropyl]urea (CID 146463665) 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-[(1S,2R)-2-methylcyclopropyl]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-[(1S,2R)-2-methylcyclopropyl]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-[(1S,2R)-2-methylcyclopropyl]urea is Cc1c(-c2cc3cc(NC(=O)N[C@H]4C[C@H]4C)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-[(1S,2R)-2-methylcyclopropyl]urea?
The InChIKey is OLJLOBXIXPHTEK-HWPZZCPQSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-10-5-16(10)28-22(30)29-17-7-12-6-13(18(23)19(24)15(12)9-26-17)14-8-27-21-20(11(14)2)25-3-4-31-21/h6-10,16,25H,3-5,24H2,1-2H3,(H2,26,28,29,30)/t10-,16+/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-[(1S,2R)-2-methylcyclopropyl]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-[(1S,2R)-2-methylcyclopropyl]urea has a molecular weight of 422.46 g/mol, XLogP of 3.66, 3 rotatable bonds, 4 hydrogen bond donors, and 6 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-[(1S,2R)-2-methylcyclopropyl]urea is sourced from PubChem (CID 146463665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).