[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;hydrochloride

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;hydrochloride

[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;hydrochloride (PubChem CID 146463928) has the molecular formula C25H27ClFN5O5 and a molecular weight of 531.97 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;hydrochloride.

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;hydrochloride
PubChem CID	146463928
Molecular Formula	C25H27ClFN5O5
Molecular Weight	531.97 g/mol
Exact Mass	531.17
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;hydrochloride
SMILES	CC(=O)OC1(C)CC(OC(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)C1.Cl
InChI	InChI=1S/C25H26FN5O5.ClH/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);1H
InChIKey	INVNOJZTVDSEAK-UHFFFAOYSA-N
XLogP	4.59
TPSA	137.69 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.97
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

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;hydrochloride?

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;hydrochloride (CID 146463928) 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;hydrochloride.

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;hydrochloride?

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;hydrochloride is CC(=O)OC1(C)CC(OC(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)C1.Cl.

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;hydrochloride?

The InChIKey is INVNOJZTVDSEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O5.ClH/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);1H.

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;hydrochloride?

[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;hydrochloride has a molecular weight of 531.97 g/mol, XLogP of 4.59, 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;hydrochloride is sourced from PubChem (CID 146463928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).