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-fluorocyclobutyl)urea

C22H22F2N6O2 — CID 146463787

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-(3-fluorocyclobutyl)urea
SMILESCc1c(-c2cc3cc(NC(=O)NC4CC(F)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C22H22F2N6O2/c1-10-15(8-28-21-20(10)26-2-3-32-21)14-4-11-5-17(27-9-16(11)19(25)18(14)24)30-22(31)29-13-6-12(23)7-13/h4-5,8-9,12-13,26H,2-3,6-7,25H2,1H3,(H2,27,29,30,31)
InChIKeyXPHOOIRXYYUFCS-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.75
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-(3-fluorocyclobutyl)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-fluorocyclobutyl)urea (PubChem CID 146463787) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 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-fluorocyclobutyl)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-(3-fluorocyclobutyl)urea
PubChem CID146463787
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
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-(3-fluorocyclobutyl)urea
SMILESCc1c(-c2cc3cc(NC(=O)NC4CC(F)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C22H22F2N6O2/c1-10-15(8-28-21-20(10)26-2-3-32-21)14-4-11-5-17(27-9-16(11)19(25)18(14)24)30-22(31)29-13-6-12(23)7-13/h4-5,8-9,12-13,26H,2-3,6-7,25H2,1H3,(H2,27,29,30,31)
InChIKeyXPHOOIRXYYUFCS-UHFFFAOYSA-N
XLogP3.75
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.75
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-(3-fluorocyclobutyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-fluorocyclobutyl)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-fluorocyclobutyl)urea (CID 146463787) 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-fluorocyclobutyl)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-fluorocyclobutyl)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-fluorocyclobutyl)urea is Cc1c(-c2cc3cc(NC(=O)NC4CC(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-fluorocyclobutyl)urea?
The InChIKey is XPHOOIRXYYUFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-10-15(8-28-21-20(10)26-2-3-32-21)14-4-11-5-17(27-9-16(11)19(25)18(14)24)30-22(31)29-13-6-12(23)7-13/h4-5,8-9,12-13,26H,2-3,6-7,25H2,1H3,(H2,27,29,30,31).
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-fluorocyclobutyl)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-fluorocyclobutyl)urea has a molecular weight of 440.45 g/mol, XLogP of 3.75, 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-fluorocyclobutyl)urea is sourced from PubChem (CID 146463787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).