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-(3,3-difluorocyclobutyl)urea

C22H21F3N6O2 — CID 146463526

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-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)urea (PubChem CID 146463526) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 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-(3,3-difluorocyclobutyl)urea.

Molecular Properties

• Compound Name: 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-(3,3-difluorocyclobutyl)urea
• PubChem CID: 146463526
• Molecular Formula: C22H21F3N6O2
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.17
• IUPAC Name: 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-(3,3-difluorocyclobutyl)urea
• SMILES: Cc1c(-c2cc3cc(NC(=O)NC4CC(F)(F)C4)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C22H21F3N6O2/c1-10-14(8-29-20-19(10)27-2-3-33-20)13-4-11-5-16(28-9-15(11)18(26)17(13)23)31-21(32)30-12-6-22(24,25)7-12/h4-5,8-9,12,27H,2-3,6-7,26H2,1H3,(H2,28,30,31,32)
• InChIKey: AXPJTHNPFLGUEH-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 114.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)urea (CID 146463526) 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-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)urea is Cc1c(-c2cc3cc(NC(=O)NC4CC(F)(F)C4)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-(3,3-difluorocyclobutyl)urea?

The InChIKey is AXPJTHNPFLGUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-10-14(8-29-20-19(10)27-2-3-33-20)13-4-11-5-16(28-9-15(11)18(26)17(13)23)31-21(32)30-12-6-22(24,25)7-12/h4-5,8-9,12,27H,2-3,6-7,26H2,1H3,(H2,28,30,31,32).

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-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)urea has a molecular weight of 458.44 g/mol, XLogP of 4.05, 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-(3,3-difluorocyclobutyl)urea is sourced from PubChem (CID 146463526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).