tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C33H39ClFN5O7 — CID 146463402

About tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 146463402) has the molecular formula C33H39ClFN5O7 and a molecular weight of 672.15 g/mol. Its IUPAC name is tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 146463402
• Molecular Formula: C33H39ClFN5O7
• Molecular Weight: 672.15 g/mol
• Exact Mass: 671.25
• IUPAC Name: tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(-c2cc3cc(NC(=O)OC4CCN(C(=O)OC(C)(C)C)CC4)ncc3c(Cl)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C33H39ClFN5O7/c1-18-22(16-37-28-27(18)40(12-13-44-28)31(43)47-33(5,6)7)21-14-19-15-24(36-17-23(19)25(34)26(21)35)38-29(41)45-20-8-10-39(11-9-20)30(42)46-32(2,3)4/h14-17,20H,8-13H2,1-7H3,(H,36,38,41)
• InChIKey: HVWBZCIEQNQXFC-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 132.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.15
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 146463402) is tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]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-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(-c2cc3cc(NC(=O)OC4CCN(C(=O)OC(C)(C)C)CC4)ncc3c(Cl)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

What is the InChIKey of tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is HVWBZCIEQNQXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClFN5O7/c1-18-22(16-37-28-27(18)40(12-13-44-28)31(43)47-33(5,6)7)21-14-19-15-24(36-17-23(19)25(34)26(21)35)38-29(41)45-20-8-10-39(11-9-20)30(42)46-32(2,3)4/h14-17,20H,8-13H2,1-7H3,(H,36,38,41).

What are the key properties of tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 672.15 g/mol, XLogP of 7.48, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 146463402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).