7-[3-[(4-cyanooxolan-3-yl)oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

C29H29FN6O8 — CID 146463727

About 7-[3-[(4-cyanooxolan-3-yl)oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

7-[3-[(4-cyanooxolan-3-yl)oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (PubChem CID 146463727) has the molecular formula C29H29FN6O8 and a molecular weight of 608.58 g/mol. Its IUPAC name is 7-[3-[(4-cyanooxolan-3-yl)oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[(4-cyanooxolan-3-yl)oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• PubChem CID: 146463727
• Molecular Formula: C29H29FN6O8
• Molecular Weight: 608.58 g/mol
• Exact Mass: 608.20
• IUPAC Name: 7-[3-[(4-cyanooxolan-3-yl)oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• SMILES: Cc1c(-c2cc3cc(NC(=O)OC4COCC4C#N)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2
• InChI: InChI=1S/C29H29FN6O8/c1-14-18(10-33-25-24(14)36(28(39)40)5-6-42-25)17-7-15-8-21(34-26(37)43-20-13-41-12-16(20)9-31)32-11-19(15)23(22(17)30)35-27(38)44-29(2,3)4/h7-8,10-11,16,20H,5-6,12-13H2,1-4H3,(H,35,38)(H,39,40)(H,32,34,37)
• InChIKey: LRTBJGCRARMCTN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 185.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(4-cyanooxolan-3-yl)oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

The IUPAC name of 7-[3-[(4-cyanooxolan-3-yl)oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 146463727) is 7-[3-[(4-cyanooxolan-3-yl)oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.

What is the SMILES notation for 7-[3-[(4-cyanooxolan-3-yl)oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

The canonical SMILES for 7-[3-[(4-cyanooxolan-3-yl)oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is Cc1c(-c2cc3cc(NC(=O)OC4COCC4C#N)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2.

What is the InChIKey of 7-[3-[(4-cyanooxolan-3-yl)oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

The InChIKey is LRTBJGCRARMCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O8/c1-14-18(10-33-25-24(14)36(28(39)40)5-6-42-25)17-7-15-8-21(34-26(37)43-20-13-41-12-16(20)9-31)32-11-19(15)23(22(17)30)35-27(38)44-29(2,3)4/h7-8,10-11,16,20H,5-6,12-13H2,1-4H3,(H,35,38)(H,39,40)(H,32,34,37).

What are the key properties of 7-[3-[(4-cyanooxolan-3-yl)oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

7-[3-[(4-cyanooxolan-3-yl)oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid has a molecular weight of 608.58 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(4-cyanooxolan-3-yl)oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is sourced from PubChem (CID 146463727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).