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

C29H32FN5O8 — CID 146464140

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

7-[7-fluoro-3-[(3-hydroxy-3-methylcyclobutyl)oxycarbonylamino]-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 146464140) has the molecular formula C29H32FN5O8 and a molecular weight of 597.60 g/mol. Its IUPAC name is 7-[7-fluoro-3-[(3-hydroxy-3-methylcyclobutyl)oxycarbonylamino]-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-[7-fluoro-3-[(3-hydroxy-3-methylcyclobutyl)oxycarbonylamino]-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: 146464140
• Molecular Formula: C29H32FN5O8
• Molecular Weight: 597.60 g/mol
• Exact Mass: 597.22
• IUPAC Name: 7-[7-fluoro-3-[(3-hydroxy-3-methylcyclobutyl)oxycarbonylamino]-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)OC4CC(C)(O)C4)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2
• InChI: InChI=1S/C29H32FN5O8/c1-14-18(12-32-24-23(14)35(27(38)39)6-7-41-24)17-8-15-9-20(33-25(36)42-16-10-29(5,40)11-16)31-13-19(15)22(21(17)30)34-26(37)43-28(2,3)4/h8-9,12-13,16,40H,6-7,10-11H2,1-5H3,(H,34,37)(H,38,39)(H,31,33,36)
• InChIKey: RLZWMDJMUSJCSA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 172.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[7-fluoro-3-[(3-hydroxy-3-methylcyclobutyl)oxycarbonylamino]-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-[7-fluoro-3-[(3-hydroxy-3-methylcyclobutyl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 146464140) is 7-[7-fluoro-3-[(3-hydroxy-3-methylcyclobutyl)oxycarbonylamino]-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-[7-fluoro-3-[(3-hydroxy-3-methylcyclobutyl)oxycarbonylamino]-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-[7-fluoro-3-[(3-hydroxy-3-methylcyclobutyl)oxycarbonylamino]-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)OC4CC(C)(O)C4)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2.

What is the InChIKey of 7-[7-fluoro-3-[(3-hydroxy-3-methylcyclobutyl)oxycarbonylamino]-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 RLZWMDJMUSJCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O8/c1-14-18(12-32-24-23(14)35(27(38)39)6-7-41-24)17-8-15-9-20(33-25(36)42-16-10-29(5,40)11-16)31-13-19(15)22(21(17)30)34-26(37)43-28(2,3)4/h8-9,12-13,16,40H,6-7,10-11H2,1-5H3,(H,34,37)(H,38,39)(H,31,33,36).

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

7-[7-fluoro-3-[(3-hydroxy-3-methylcyclobutyl)oxycarbonylamino]-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 597.60 g/mol, XLogP of 5.43, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-fluoro-3-[(3-hydroxy-3-methylcyclobutyl)oxycarbonylamino]-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 146464140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).