tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C28H33FN6O6 — CID 146488664

About tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 146488664) has the molecular formula C28H33FN6O6 and a molecular weight of 568.61 g/mol. Its IUPAC name is tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 146488664
• Molecular Formula: C28H33FN6O6
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.24
• IUPAC Name: tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: CO[C@@H]1COC[C@@H]1NC(=O)Nc1cc2cc(-c3cnc4c(c3C)N(C(=O)OC(C)(C)C)CCO4)c(F)c(N)c2cn1
• InChI: InChI=1S/C28H33FN6O6/c1-14-17(10-32-25-24(14)35(6-7-40-25)27(37)41-28(2,3)4)16-8-15-9-21(31-11-18(15)23(30)22(16)29)34-26(36)33-19-12-39-13-20(19)38-5/h8-11,19-20H,6-7,12-13,30H2,1-5H3,(H2,31,33,34,36)/t19-,20+/m0/s1
• InChIKey: GYMOSSFKQQPKNJ-VQTJNVASSA-N
• XLogP: 4.00
• TPSA: 150.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	4.00
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 tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 146488664) is tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is CO[C@@H]1COC[C@@H]1NC(=O)Nc1cc2cc(-c3cnc4c(c3C)N(C(=O)OC(C)(C)C)CCO4)c(F)c(N)c2cn1.

What is the InChIKey of tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is GYMOSSFKQQPKNJ-VQTJNVASSA-N. The full InChI is InChI=1S/C28H33FN6O6/c1-14-17(10-32-25-24(14)35(6-7-40-25)27(37)41-28(2,3)4)16-8-15-9-21(31-11-18(15)23(30)22(16)29)34-26(36)33-19-12-39-13-20(19)38-5/h8-11,19-20H,6-7,12-13,30H2,1-5H3,(H2,31,33,34,36)/t19-,20+/m0/s1.

What are the key properties of tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 568.61 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 146488664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).