(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

C25H27FN6O3 — CID 146488561

About (3-methyl-3-azabicyclo[4.1.0]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (PubChem CID 146488561) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is (3-methyl-3-azabicyclo[4.1.0]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

• Compound Name: (3-methyl-3-azabicyclo[4.1.0]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
• PubChem CID: 146488561
• Molecular Formula: C25H27FN6O3
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.21
• IUPAC Name: (3-methyl-3-azabicyclo[4.1.0]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
• SMILES: Cc1c(-c2cc3cc(NC(=O)OC45CCN(C)CC4C5)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C25H27FN6O3/c1-13-17(10-30-23-22(13)28-4-6-34-23)16-7-14-8-19(29-11-18(14)21(27)20(16)26)31-24(33)35-25-3-5-32(2)12-15(25)9-25/h7-8,10-11,15,28H,3-6,9,12,27H2,1-2H3,(H,29,31,33)
• InChIKey: FKGPYGUFDBYALP-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 114.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-azabicyclo[4.1.0]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

The IUPAC name of (3-methyl-3-azabicyclo[4.1.0]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (CID 146488561) is (3-methyl-3-azabicyclo[4.1.0]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.

What is the SMILES notation for (3-methyl-3-azabicyclo[4.1.0]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

The canonical SMILES for (3-methyl-3-azabicyclo[4.1.0]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)OC45CCN(C)CC4C5)ncc3c(N)c2F)cnc2c1NCCO2.

What is the InChIKey of (3-methyl-3-azabicyclo[4.1.0]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

The InChIKey is FKGPYGUFDBYALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-13-17(10-30-23-22(13)28-4-6-34-23)16-7-14-8-19(29-11-18(14)21(27)20(16)26)31-24(33)35-25-3-5-32(2)12-15(25)9-25/h7-8,10-11,15,28H,3-6,9,12,27H2,1-2H3,(H,29,31,33).

What are the key properties of (3-methyl-3-azabicyclo[4.1.0]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate has a molecular weight of 478.53 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-3-azabicyclo[4.1.0]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 146488561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).