[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3R,4S)-3-fluoro-1-[(3R)-oxolan-3-yl]piperidin-4-yl]carbamic acid

C27H30F2N6O4 — CID 146465111

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,4S)-3-fluoro-1-[(3R)-oxolan-3-yl]piperidin-4-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,4S)-3-fluoro-1-[(3R)-oxolan-3-yl]piperidin-4-yl]carbamic acid (PubChem CID 146465111) has the molecular formula C27H30F2N6O4 and a molecular weight of 540.57 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,4S)-3-fluoro-1-[(3R)-oxolan-3-yl]piperidin-4-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,4S)-3-fluoro-1-[(3R)-oxolan-3-yl]piperidin-4-yl]carbamic acid
• PubChem CID: 146465111
• Molecular Formula: C27H30F2N6O4
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.23
• 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,4S)-3-fluoro-1-[(3R)-oxolan-3-yl]piperidin-4-yl]carbamic acid
• SMILES: Cc1c(-c2cc3cc(N(C(=O)O)[C@H]4CCN([C@@H]5CCOC5)C[C@H]4F)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C27H30F2N6O4/c1-14-18(10-33-26-25(14)31-4-7-39-26)17-8-15-9-22(32-11-19(15)24(30)23(17)29)35(27(36)37)21-2-5-34(12-20(21)28)16-3-6-38-13-16/h8-11,16,20-21,31H,2-7,12-13,30H2,1H3,(H,36,37)/t16-,20-,21+/m1/s1
• InChIKey: VTIWANLJFAIYCT-HBGVWJBISA-N
• XLogP: 3.82
• 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	540.57
LogP ≤ 5	3.82
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,4S)-3-fluoro-1-[(3R)-oxolan-3-yl]piperidin-4-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,4S)-3-fluoro-1-[(3R)-oxolan-3-yl]piperidin-4-yl]carbamic acid (CID 146465111) 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,4S)-3-fluoro-1-[(3R)-oxolan-3-yl]piperidin-4-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,4S)-3-fluoro-1-[(3R)-oxolan-3-yl]piperidin-4-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,4S)-3-fluoro-1-[(3R)-oxolan-3-yl]piperidin-4-yl]carbamic acid is Cc1c(-c2cc3cc(N(C(=O)O)[C@H]4CCN([C@@H]5CCOC5)C[C@H]4F)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,4S)-3-fluoro-1-[(3R)-oxolan-3-yl]piperidin-4-yl]carbamic acid?

The InChIKey is VTIWANLJFAIYCT-HBGVWJBISA-N. The full InChI is InChI=1S/C27H30F2N6O4/c1-14-18(10-33-26-25(14)31-4-7-39-26)17-8-15-9-22(32-11-19(15)24(30)23(17)29)35(27(36)37)21-2-5-34(12-20(21)28)16-3-6-38-13-16/h8-11,16,20-21,31H,2-7,12-13,30H2,1H3,(H,36,37)/t16-,20-,21+/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,4S)-3-fluoro-1-[(3R)-oxolan-3-yl]piperidin-4-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,4S)-3-fluoro-1-[(3R)-oxolan-3-yl]piperidin-4-yl]carbamic acid has a molecular weight of 540.57 g/mol, XLogP of 3.82, 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]-[(3R,4S)-3-fluoro-1-[(3R)-oxolan-3-yl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 146465111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).