7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

C34H35FN6O6 — CID 175798432

About 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (PubChem CID 175798432) has the molecular formula C34H35FN6O6 and a molecular weight of 642.69 g/mol. Its IUPAC name is 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• PubChem CID: 175798432
• Molecular Formula: C34H35FN6O6
• Molecular Weight: 642.69 g/mol
• Exact Mass: 642.26
• IUPAC Name: 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• SMILES: Cc1c(-c2cc3cc(Nc4ccc5c(c4)C(C)(C)N(C)C5=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2
• InChI: InChI=1S/C34H35FN6O6/c1-17-22(15-37-29-28(17)41(32(44)45)10-11-46-29)21-12-18-13-25(36-16-23(18)27(26(21)35)39-31(43)47-33(2,3)4)38-19-8-9-20-24(14-19)34(5,6)40(7)30(20)42/h8-9,12-16H,10-11H2,1-7H3,(H,36,38)(H,39,43)(H,44,45)
• InChIKey: FULVAJGEHKPDPQ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 146.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.69
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

The IUPAC name of 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 175798432) is 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]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-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

The canonical SMILES for 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is Cc1c(-c2cc3cc(Nc4ccc5c(c4)C(C)(C)N(C)C5=O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2.

What is the InChIKey of 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

The InChIKey is FULVAJGEHKPDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O6/c1-17-22(15-37-29-28(17)41(32(44)45)10-11-46-29)21-12-18-13-25(36-16-23(18)27(26(21)35)39-31(43)47-33(2,3)4)38-19-8-9-20-24(14-19)34(5,6)40(7)30(20)42/h8-9,12-16H,10-11H2,1-7H3,(H,36,38)(H,39,43)(H,44,45).

What are the key properties of 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid has a molecular weight of 642.69 g/mol, XLogP of 7.03, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is sourced from PubChem (CID 175798432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).