[2-(methylamino)cyclohexyl] 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

C25H29FN6O3 — CID 146488550

About [2-(methylamino)cyclohexyl] 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

[2-(methylamino)cyclohexyl] 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 146488550) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is [2-(methylamino)cyclohexyl] 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: [2-(methylamino)cyclohexyl] 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: 146488550
• Molecular Formula: C25H29FN6O3
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.23
• IUPAC Name: [2-(methylamino)cyclohexyl] 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: CNC1CCCCC1OC(=O)Nc1cc2cc(-c3cnc4c(c3C)NCCO4)c(F)c(N)c2cn1
• InChI: InChI=1S/C25H29FN6O3/c1-13-16(11-31-24-23(13)29-7-8-34-24)15-9-14-10-20(30-12-17(14)22(27)21(15)26)32-25(33)35-19-6-4-3-5-18(19)28-2/h9-12,18-19,28-29H,3-8,27H2,1-2H3,(H,30,32,33)
• InChIKey: FRHMGSZMCOQJHP-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 123.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
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 [2-(methylamino)cyclohexyl] 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 [2-(methylamino)cyclohexyl] 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 146488550) is [2-(methylamino)cyclohexyl] 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 [2-(methylamino)cyclohexyl] 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 [2-(methylamino)cyclohexyl] 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 CNC1CCCCC1OC(=O)Nc1cc2cc(-c3cnc4c(c3C)NCCO4)c(F)c(N)c2cn1.

What is the InChIKey of [2-(methylamino)cyclohexyl] 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 FRHMGSZMCOQJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-13-16(11-31-24-23(13)29-7-8-34-24)15-9-14-10-20(30-12-17(14)22(27)21(15)26)32-25(33)35-19-6-4-3-5-18(19)28-2/h9-12,18-19,28-29H,3-8,27H2,1-2H3,(H,30,32,33).

What are the key properties of [2-(methylamino)cyclohexyl] 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?

[2-(methylamino)cyclohexyl] 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 480.54 g/mol, XLogP of 4.21, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(methylamino)cyclohexyl] 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 146488550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).