(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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

C26H29FN6O4 — CID 146488833

About (7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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

(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 146488833) has the molecular formula C26H29FN6O4 and a molecular weight of 508.55 g/mol. Its IUPAC name is (7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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: (7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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: 146488833
• Molecular Formula: C26H29FN6O4
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• IUPAC Name: (7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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)OC4C5COCC4CN(C)C5)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C26H29FN6O4/c1-13-18(7-31-25-23(13)29-3-4-36-25)17-5-14-6-20(30-8-19(14)22(28)21(17)27)32-26(34)37-24-15-9-33(2)10-16(24)12-35-11-15/h5-8,15-16,24,29H,3-4,9-12,28H2,1-2H3,(H,30,32,34)
• InChIKey: OWVAYEDVTBDECH-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 123.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 (7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 146488833) is (7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 (7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 (7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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)OC4C5COCC4CN(C)C5)ncc3c(N)c2F)cnc2c1NCCO2.

What is the InChIKey of (7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 OWVAYEDVTBDECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4/c1-13-18(7-31-25-23(13)29-3-4-36-25)17-5-14-6-20(30-8-19(14)22(28)21(17)27)32-26(34)37-24-15-9-33(2)10-16(24)12-35-11-15/h5-8,15-16,24,29H,3-4,9-12,28H2,1-2H3,(H,30,32,34).

What are the key properties of (7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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?

(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 508.55 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 146488833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).