1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea

About 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea

1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea (PubChem CID 146488303) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea.

Molecular Properties

Compound Name	1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea
PubChem CID	146488303
Molecular Formula	C23H23FN6O3
Molecular Weight	450.47 g/mol
Exact Mass	450.18
IUPAC Name	1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea
SMILES	Cc1c(-c2cc3cc(NC(=O)NC4C5COCC54)ncc3c(N)c2F)cnc2c1NCCO2
InChI	InChI=1S/C23H23FN6O3/c1-10-13(6-28-22-20(10)26-2-3-33-22)12-4-11-5-17(27-7-14(11)19(25)18(12)24)29-23(31)30-21-15-8-32-9-16(15)21/h4-7,15-16,21,26H,2-3,8-9,25H2,1H3,(H2,27,29,30,31)
InChIKey	OEJRDXSMYMVWLX-UHFFFAOYSA-N
XLogP	2.90
TPSA	123.42 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	2.90
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 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea?

The IUPAC name of 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea (CID 146488303) is 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea.

What is the SMILES notation for 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea?

The canonical SMILES for 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea is Cc1c(-c2cc3cc(NC(=O)NC4C5COCC54)ncc3c(N)c2F)cnc2c1NCCO2.

What is the InChIKey of 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea?

The InChIKey is OEJRDXSMYMVWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-10-13(6-28-22-20(10)26-2-3-33-22)12-4-11-5-17(27-7-14(11)19(25)18(12)24)29-23(31)30-21-15-8-32-9-16(15)21/h4-7,15-16,21,26H,2-3,8-9,25H2,1H3,(H2,27,29,30,31).

What are the key properties of 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea?

1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea has a molecular weight of 450.47 g/mol, XLogP of 2.90, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-(3-oxabicyclo[3.1.0]hexan-6-yl)urea is sourced from PubChem (CID 146488303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).