[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(1S,2S)-2-hydroxycyclobutyl]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,2S)-2-hydroxycyclobutyl]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,2S)-2-hydroxycyclobutyl]carbamic acid (PubChem CID 146465369) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 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,2S)-2-hydroxycyclobutyl]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,2S)-2-hydroxycyclobutyl]carbamic acid
PubChem CID	146465369
Molecular Formula	C22H22FN5O4
Molecular Weight	439.45 g/mol
Exact Mass	439.17
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,2S)-2-hydroxycyclobutyl]carbamic acid
SMILES	Cc1c(-c2cc3cc(N(C(=O)O)[C@H]4CC[C@@H]4O)ncc3c(N)c2F)cnc2c1NCCO2
InChI	InChI=1S/C22H22FN5O4/c1-10-13(8-27-21-20(10)25-4-5-32-21)12-6-11-7-17(26-9-14(11)19(24)18(12)23)28(22(30)31)15-2-3-16(15)29/h6-9,15-16,25,29H,2-5,24H2,1H3,(H,30,31)/t15-,16-/m0/s1
InChIKey	MNCRETBZCLRTGX-HOTGVXAUSA-N
XLogP	3.14
TPSA	133.83 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.45
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
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]-[(1S,2S)-2-hydroxycyclobutyl]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,2S)-2-hydroxycyclobutyl]carbamic acid (CID 146465369) 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,2S)-2-hydroxycyclobutyl]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,2S)-2-hydroxycyclobutyl]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,2S)-2-hydroxycyclobutyl]carbamic acid is Cc1c(-c2cc3cc(N(C(=O)O)[C@H]4CC[C@@H]4O)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,2S)-2-hydroxycyclobutyl]carbamic acid?

The InChIKey is MNCRETBZCLRTGX-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-10-13(8-27-21-20(10)25-4-5-32-21)12-6-11-7-17(26-9-14(11)19(24)18(12)23)28(22(30)31)15-2-3-16(15)29/h6-9,15-16,25,29H,2-5,24H2,1H3,(H,30,31)/t15-,16-/m0/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,2S)-2-hydroxycyclobutyl]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,2S)-2-hydroxycyclobutyl]carbamic acid has a molecular weight of 439.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 4 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]-[(1S,2S)-2-hydroxycyclobutyl]carbamic acid is sourced from PubChem (CID 146465369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).