[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3R,5R)-7-methyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]carbamic acid

C26H29FN6O4 — CID 146464894

About [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3R,5R)-7-methyl-1-oxa-7-azaspiro[4.4]nonan-3-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]-[(3R,5R)-7-methyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]carbamic acid (PubChem CID 146464894) has the molecular formula C26H29FN6O4 and a molecular weight of 508.55 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]-[(3R,5R)-7-methyl-1-oxa-7-azaspiro[4.4]nonan-3-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]-[(3R,5R)-7-methyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]carbamic acid
• PubChem CID: 146464894
• Molecular Formula: C26H29FN6O4
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• 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]-[(3R,5R)-7-methyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]carbamic acid
• SMILES: Cc1c(-c2cc3cc(N(C(=O)O)[C@H]4CO[C@]5(CCN(C)C5)C4)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C26H29FN6O4/c1-14-18(10-31-24-23(14)29-4-6-36-24)17-7-15-8-20(30-11-19(15)22(28)21(17)27)33(25(34)35)16-9-26(37-12-16)3-5-32(2)13-26/h7-8,10-11,16,29H,3-6,9,12-13,28H2,1-2H3,(H,34,35)/t16-,26-/m1/s1
• InChIKey: HJARFFBYXZRMHN-AKJBCIBTSA-N
• XLogP: 3.48
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	3.48
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]-[(3R,5R)-7-methyl-1-oxa-7-azaspiro[4.4]nonan-3-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]-[(3R,5R)-7-methyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]carbamic acid (CID 146464894) is [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3R,5R)-7-methyl-1-oxa-7-azaspiro[4.4]nonan-3-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]-[(3R,5R)-7-methyl-1-oxa-7-azaspiro[4.4]nonan-3-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]-[(3R,5R)-7-methyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]carbamic acid is Cc1c(-c2cc3cc(N(C(=O)O)[C@H]4CO[C@]5(CCN(C)C5)C4)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]-[(3R,5R)-7-methyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]carbamic acid?

The InChIKey is HJARFFBYXZRMHN-AKJBCIBTSA-N. The full InChI is InChI=1S/C26H29FN6O4/c1-14-18(10-31-24-23(14)29-4-6-36-24)17-7-15-8-20(30-11-19(15)22(28)21(17)27)33(25(34)35)16-9-26(37-12-16)3-5-32(2)13-26/h7-8,10-11,16,29H,3-6,9,12-13,28H2,1-2H3,(H,34,35)/t16-,26-/m1/s1.

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]-[(3R,5R)-7-methyl-1-oxa-7-azaspiro[4.4]nonan-3-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]-[(3R,5R)-7-methyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]carbamic acid has a molecular weight of 508.55 g/mol, XLogP of 3.48, 3 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]-[(3R,5R)-7-methyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]carbamic acid is sourced from PubChem (CID 146464894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).