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

C34H39FN6O7 — CID 146488848

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

tert-butyl 7-[3-[[(1R,2S)-2-cyanocyclopentyl]oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 146488848) has the molecular formula C34H39FN6O7 and a molecular weight of 662.72 g/mol. Its IUPAC name is tert-butyl 7-[3-[[(1R,2S)-2-cyanocyclopentyl]oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-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-[3-[[(1R,2S)-2-cyanocyclopentyl]oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 146488848
• Molecular Formula: C34H39FN6O7
• Molecular Weight: 662.72 g/mol
• Exact Mass: 662.29
• IUPAC Name: tert-butyl 7-[3-[[(1R,2S)-2-cyanocyclopentyl]oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(-c2cc3cc(NC(=O)O[C@@H]4CCC[C@H]4C#N)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C34H39FN6O7/c1-18-22(16-38-29-28(18)41(11-12-45-29)32(44)48-34(5,6)7)21-13-20-14-25(39-30(42)46-24-10-8-9-19(24)15-36)37-17-23(20)27(26(21)35)40-31(43)47-33(2,3)4/h13-14,16-17,19,24H,8-12H2,1-7H3,(H,40,43)(H,37,39,42)/t19-,24+/m0/s1
• InChIKey: PATRPLAPEXYVKQ-YADARESESA-N
• XLogP: 7.47
• TPSA: 165.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.72
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-[[(1R,2S)-2-cyanocyclopentyl]oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-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-[3-[[(1R,2S)-2-cyanocyclopentyl]oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 146488848) is tert-butyl 7-[3-[[(1R,2S)-2-cyanocyclopentyl]oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-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-[3-[[(1R,2S)-2-cyanocyclopentyl]oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-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-[3-[[(1R,2S)-2-cyanocyclopentyl]oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(-c2cc3cc(NC(=O)O[C@@H]4CCC[C@H]4C#N)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

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

The InChIKey is PATRPLAPEXYVKQ-YADARESESA-N. The full InChI is InChI=1S/C34H39FN6O7/c1-18-22(16-38-29-28(18)41(11-12-45-29)32(44)48-34(5,6)7)21-13-20-14-25(39-30(42)46-24-10-8-9-19(24)15-36)37-17-23(20)27(26(21)35)40-31(43)47-33(2,3)4/h13-14,16-17,19,24H,8-12H2,1-7H3,(H,40,43)(H,37,39,42)/t19-,24+/m0/s1.

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

tert-butyl 7-[3-[[(1R,2S)-2-cyanocyclopentyl]oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 662.72 g/mol, XLogP of 7.47, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[3-[[(1R,2S)-2-cyanocyclopentyl]oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 146488848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).