[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(7-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)carbamic acid

C28H33FN6O4 — CID 146465333

About [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(7-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)carbamic acid

[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(7-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)carbamic acid (PubChem CID 146465333) has the molecular formula C28H33FN6O4 and a molecular weight of 536.61 g/mol. Its IUPAC name is [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(7-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)carbamic acid.

Molecular Properties

• Compound Name: [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(7-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)carbamic acid
• PubChem CID: 146465333
• Molecular Formula: C28H33FN6O4
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.25
• IUPAC Name: [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(7-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)carbamic acid
• SMILES: Cc1c(-c2cc3cc(N(C(=O)O)C4C5COCC4CN(C(C)C)C5)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C28H33FN6O4/c1-14(2)34-10-17-12-38-13-18(11-34)26(17)35(28(36)37)22-7-16-6-19(23(29)24(30)21(16)9-32-22)20-8-33-27-25(15(20)3)31-4-5-39-27/h6-9,14,17-18,26,31H,4-5,10-13,30H2,1-3H3,(H,36,37)
• InChIKey: DJTRDWIKDLECDV-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	3.97
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 [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(7-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)carbamic acid?

The IUPAC name of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(7-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)carbamic acid (CID 146465333) is [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(7-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)carbamic acid.

What is the SMILES notation for [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(7-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)carbamic acid?

The canonical SMILES for [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(7-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)carbamic acid is Cc1c(-c2cc3cc(N(C(=O)O)C4C5COCC4CN(C(C)C)C5)ncc3c(N)c2F)cnc2c1NCCO2.

What is the InChIKey of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(7-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)carbamic acid?

The InChIKey is DJTRDWIKDLECDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O4/c1-14(2)34-10-17-12-38-13-18(11-34)26(17)35(28(36)37)22-7-16-6-19(23(29)24(30)21(16)9-32-22)20-8-33-27-25(15(20)3)31-4-5-39-27/h6-9,14,17-18,26,31H,4-5,10-13,30H2,1-3H3,(H,36,37).

What are the key properties of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(7-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)carbamic acid?

[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(7-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)carbamic acid has a molecular weight of 536.61 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(7-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)carbamic acid is sourced from PubChem (CID 146465333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).