2-(2-acetamidoethyl)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide

C25H27FN6O3 — CID 135343305

About 2-(2-acetamidoethyl)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide

2-(2-acetamidoethyl)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 135343305) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-(2-acetamidoethyl)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-(2-acetamidoethyl)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 135343305
• Molecular Formula: C25H27FN6O3
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.21
• IUPAC Name: 2-(2-acetamidoethyl)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
• SMILES: CC(=O)NCCC1CC1C(=O)Nc1cc2cc(-c3cnc4c(c3C)NCCO4)c(F)c(N)c2cn1
• InChI: InChI=1S/C25H27FN6O3/c1-12-18(10-31-25-23(12)29-5-6-35-25)17-8-15-9-20(30-11-19(15)22(27)21(17)26)32-24(34)16-7-14(16)3-4-28-13(2)33/h8-11,14,16,29H,3-7,27H2,1-2H3,(H,28,33)(H,30,32,34)
• InChIKey: MRIUMPWTBGIPRQ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 131.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-acetamidoethyl)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 135343305) is 2-(2-acetamidoethyl)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 2-(2-acetamidoethyl)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide is CC(=O)NCCC1CC1C(=O)Nc1cc2cc(-c3cnc4c(c3C)NCCO4)c(F)c(N)c2cn1.

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

The InChIKey is MRIUMPWTBGIPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-12-18(10-31-25-23(12)29-5-6-35-25)17-8-15-9-20(30-11-19(15)22(27)21(17)26)32-24(34)16-7-14(16)3-4-28-13(2)33/h8-11,14,16,29H,3-7,27H2,1-2H3,(H,28,33)(H,30,32,34).

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

2-(2-acetamidoethyl)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-acetamidoethyl)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135343305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).