[3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate

C25H26FN5O5 — CID 146463831

IUPAC[3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate
SMILESCC(=O)OC1(C)CC(OC(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)C1
InChIInChI=1S/C25H26FN5O5/c1-12-17(10-30-23-22(12)28-4-5-34-23)16-6-14-7-19(29-11-18(14)21(27)20(16)26)31-24(33)35-15-8-25(3,9-15)36-13(2)32/h6-7,10-11,15,28H,4-5,8-9,27H2,1-3H3,(H,29,31,33)
InChIKeyZKUUHBYEBYEQFB-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.16
Rot. Bonds4

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

[3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate (PubChem CID 146463831) has the molecular formula C25H26FN5O5 and a molecular weight of 495.51 g/mol. Its IUPAC name is [3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate.

Molecular Properties

Compound Name[3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate
PubChem CID146463831
Molecular FormulaC25H26FN5O5
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name[3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate
SMILESCC(=O)OC1(C)CC(OC(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)C1
InChIInChI=1S/C25H26FN5O5/c1-12-17(10-30-23-22(12)28-4-5-34-23)16-6-14-7-19(29-11-18(14)21(27)20(16)26)31-24(33)35-15-8-25(3,9-15)36-13(2)32/h6-7,10-11,15,28H,4-5,8-9,27H2,1-3H3,(H,29,31,33)
InChIKeyZKUUHBYEBYEQFB-UHFFFAOYSA-N
XLogP4.16
TPSA137.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate 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 [3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate?
The IUPAC name of [3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate (CID 146463831) is [3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate.
What is the SMILES notation for [3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate?
The canonical SMILES for [3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate is CC(=O)OC1(C)CC(OC(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)C1.
What is the InChIKey of [3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate?
The InChIKey is ZKUUHBYEBYEQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O5/c1-12-17(10-30-23-22(12)28-4-5-34-23)16-6-14-7-19(29-11-18(14)21(27)20(16)26)31-24(33)35-15-8-25(3,9-15)36-13(2)32/h6-7,10-11,15,28H,4-5,8-9,27H2,1-3H3,(H,29,31,33).
What are the key properties of [3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate?
[3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate has a molecular weight of 495.51 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamoyloxy]-1-methylcyclobutyl] acetate is sourced from PubChem (CID 146463831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).