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

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

[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(1S,2R)-2-methylcyclobutyl]carbamic acid (PubChem CID 146464939) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 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]-[(1S,2R)-2-methylcyclobutyl]carbamic acid.

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]-[(1S,2R)-2-methylcyclobutyl]carbamic acid
PubChem CID	146464939
Molecular Formula	C23H24FN5O3
Molecular Weight	437.48 g/mol
Exact Mass	437.19
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]-[(1S,2R)-2-methylcyclobutyl]carbamic acid
SMILES	Cc1c(-c2cc3cc(N(C(=O)O)[C@H]4CC[C@H]4C)ncc3c(N)c2F)cnc2c1NCCO2
InChI	InChI=1S/C23H24FN5O3/c1-11-3-4-17(11)29(23(30)31)18-8-13-7-14(19(24)20(25)16(13)10-27-18)15-9-28-22-21(12(15)2)26-5-6-32-22/h7-11,17,26H,3-6,25H2,1-2H3,(H,30,31)/t11-,17+/m1/s1
InChIKey	BVQKJWSSENVVKW-DIFFPNOSSA-N
XLogP	4.41
TPSA	113.60 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.48
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-[(1S,2R)-2-methylcyclobutyl]carbamic acid?

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]-[(1S,2R)-2-methylcyclobutyl]carbamic acid (CID 146464939) is [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(1S,2R)-2-methylcyclobutyl]carbamic acid.

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]-[(1S,2R)-2-methylcyclobutyl]carbamic acid?

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]-[(1S,2R)-2-methylcyclobutyl]carbamic acid is Cc1c(-c2cc3cc(N(C(=O)O)[C@H]4CC[C@H]4C)ncc3c(N)c2F)cnc2c1NCCO2.

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]-[(1S,2R)-2-methylcyclobutyl]carbamic acid?

The InChIKey is BVQKJWSSENVVKW-DIFFPNOSSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-11-3-4-17(11)29(23(30)31)18-8-13-7-14(19(24)20(25)16(13)10-27-18)15-9-28-22-21(12(15)2)26-5-6-32-22/h7-11,17,26H,3-6,25H2,1-2H3,(H,30,31)/t11-,17+/m1/s1.

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]-[(1S,2R)-2-methylcyclobutyl]carbamic acid?

[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(1S,2R)-2-methylcyclobutyl]carbamic acid has a molecular weight of 437.48 g/mol, XLogP of 4.41, 3 rotatable bonds, 3 hydrogen bond donors, and 6 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]-[(1S,2R)-2-methylcyclobutyl]carbamic acid is sourced from PubChem (CID 146464939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).