[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(dimethylcarbamoyl)cyclobutyl]carbamic acid;hydrochloride

About [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(dimethylcarbamoyl)cyclobutyl]carbamic acid;hydrochloride

[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(dimethylcarbamoyl)cyclobutyl]carbamic acid;hydrochloride (PubChem CID 146465448) has the molecular formula C25H28ClFN6O4 and a molecular weight of 530.99 g/mol. Its IUPAC name is [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(dimethylcarbamoyl)cyclobutyl]carbamic acid;hydrochloride.

Molecular Properties

Compound Name	[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(dimethylcarbamoyl)cyclobutyl]carbamic acid;hydrochloride
PubChem CID	146465448
Molecular Formula	C25H28ClFN6O4
Molecular Weight	530.99 g/mol
Exact Mass	530.18
IUPAC Name	[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(dimethylcarbamoyl)cyclobutyl]carbamic acid;hydrochloride
SMILES	Cc1c(-c2cc3cc(N(C(=O)O)C4CC(C(=O)N(C)C)C4)ncc3c(N)c2F)cnc2c1NCCO2.Cl
InChI	InChI=1S/C25H27FN6O4.ClH/c1-12-17(10-30-23-22(12)28-4-5-36-23)16-8-13-9-19(29-11-18(13)21(27)20(16)26)32(25(34)35)15-6-14(7-15)24(33)31(2)3;/h8-11,14-15,28H,4-7,27H2,1-3H3,(H,34,35);1H
InChIKey	BKRRBVZYJNSKJA-UHFFFAOYSA-N
XLogP	3.90
TPSA	133.91 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(dimethylcarbamoyl)cyclobutyl]carbamic acid;hydrochloride?

The IUPAC name of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(dimethylcarbamoyl)cyclobutyl]carbamic acid;hydrochloride (CID 146465448) is [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(dimethylcarbamoyl)cyclobutyl]carbamic acid;hydrochloride.

What is the SMILES notation for [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(dimethylcarbamoyl)cyclobutyl]carbamic acid;hydrochloride?

The canonical SMILES for [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(dimethylcarbamoyl)cyclobutyl]carbamic acid;hydrochloride is Cc1c(-c2cc3cc(N(C(=O)O)C4CC(C(=O)N(C)C)C4)ncc3c(N)c2F)cnc2c1NCCO2.Cl.

What is the InChIKey of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(dimethylcarbamoyl)cyclobutyl]carbamic acid;hydrochloride?

The InChIKey is BKRRBVZYJNSKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4.ClH/c1-12-17(10-30-23-22(12)28-4-5-36-23)16-8-13-9-19(29-11-18(13)21(27)20(16)26)32(25(34)35)15-6-14(7-15)24(33)31(2)3;/h8-11,14-15,28H,4-7,27H2,1-3H3,(H,34,35);1H.

What are the key properties of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(dimethylcarbamoyl)cyclobutyl]carbamic acid;hydrochloride?

[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(dimethylcarbamoyl)cyclobutyl]carbamic acid;hydrochloride has a molecular weight of 530.99 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(dimethylcarbamoyl)cyclobutyl]carbamic acid;hydrochloride is sourced from PubChem (CID 146465448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).