(1R,5S)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C23H22FN5O2 — CID 176695220

About (1R,5S)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1R,5S)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 176695220) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is (1R,5S)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• PubChem CID: 176695220
• Molecular Formula: C23H22FN5O2
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.18
• IUPAC Name: (1R,5S)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• SMILES: Cc1c(-c2cc3cc(NC(=O)C4[C@H]5CNC[C@@H]45)ncc3cc2F)cnc2c1NCCO2
• InChI: InChI=1S/C23H22FN5O2/c1-11-15(10-28-23-21(11)26-2-3-31-23)14-4-12-6-19(27-7-13(12)5-18(14)24)29-22(30)20-16-8-25-9-17(16)20/h4-7,10,16-17,20,25-26H,2-3,8-9H2,1H3,(H,27,29,30)/t16-,17+,20?
• InChIKey: BYLBWZYUFNHHHQ-XEWABKELSA-N
• XLogP: 2.95
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The IUPAC name of (1R,5S)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 176695220) is (1R,5S)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

What is the SMILES notation for (1R,5S)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The canonical SMILES for (1R,5S)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is Cc1c(-c2cc3cc(NC(=O)C4[C@H]5CNC[C@@H]45)ncc3cc2F)cnc2c1NCCO2.

What is the InChIKey of (1R,5S)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The InChIKey is BYLBWZYUFNHHHQ-XEWABKELSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-11-15(10-28-23-21(11)26-2-3-31-23)14-4-12-6-19(27-7-13(12)5-18(14)24)29-22(30)20-16-8-25-9-17(16)20/h4-7,10,16-17,20,25-26H,2-3,8-9H2,1H3,(H,27,29,30)/t16-,17+,20?.

What are the key properties of (1R,5S)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

(1R,5S)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 176695220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).