7-[3-[(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-carboxylic acid

C30H31FN6O7 — CID 146463933

About 7-[3-[(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-carboxylic acid

7-[3-[(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-carboxylic acid (PubChem CID 146463933) has the molecular formula C30H31FN6O7 and a molecular weight of 606.61 g/mol. Its IUPAC name is 7-[3-[(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-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[(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-carboxylic acid
• PubChem CID: 146463933
• Molecular Formula: C30H31FN6O7
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.22
• IUPAC Name: 7-[3-[(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-carboxylic acid
• SMILES: Cc1c(-c2cc3cc(NC(=O)OC4CCCC4C#N)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2
• InChI: InChI=1S/C30H31FN6O7/c1-15-19(13-34-26-25(15)37(29(40)41)8-9-42-26)18-10-17-11-22(35-27(38)43-21-7-5-6-16(21)12-32)33-14-20(17)24(23(18)31)36-28(39)44-30(2,3)4/h10-11,13-14,16,21H,5-9H2,1-4H3,(H,36,39)(H,40,41)(H,33,35,38)
• InChIKey: QEBTUCYYMDMYOF-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 176.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(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-carboxylic acid?

The IUPAC name of 7-[3-[(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-carboxylic acid (CID 146463933) is 7-[3-[(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-carboxylic acid.

What is the SMILES notation for 7-[3-[(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-carboxylic acid?

The canonical SMILES for 7-[3-[(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-carboxylic acid is Cc1c(-c2cc3cc(NC(=O)OC4CCCC4C#N)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2.

What is the InChIKey of 7-[3-[(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-carboxylic acid?

The InChIKey is QEBTUCYYMDMYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O7/c1-15-19(13-34-26-25(15)37(29(40)41)8-9-42-26)18-10-17-11-22(35-27(38)43-21-7-5-6-16(21)12-32)33-14-20(17)24(23(18)31)36-28(39)44-30(2,3)4/h10-11,13-14,16,21H,5-9H2,1-4H3,(H,36,39)(H,40,41)(H,33,35,38).

What are the key properties of 7-[3-[(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-carboxylic acid?

7-[3-[(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-carboxylic acid has a molecular weight of 606.61 g/mol, XLogP of 6.21, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(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-carboxylic acid is sourced from PubChem (CID 146463933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).