7-[3-(cyclopropylcarbamoylamino)-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

C27H29FN6O6 — CID 146463706

About 7-[3-(cyclopropylcarbamoylamino)-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-(cyclopropylcarbamoylamino)-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 146463706) has the molecular formula C27H29FN6O6 and a molecular weight of 552.56 g/mol. Its IUPAC name is 7-[3-(cyclopropylcarbamoylamino)-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-(cyclopropylcarbamoylamino)-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: 146463706
• Molecular Formula: C27H29FN6O6
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.21
• IUPAC Name: 7-[3-(cyclopropylcarbamoylamino)-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)NC4CC4)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2
• InChI: InChI=1S/C27H29FN6O6/c1-13-17(11-30-23-22(13)34(26(37)38)7-8-39-23)16-9-14-10-19(32-24(35)31-15-5-6-15)29-12-18(14)21(20(16)28)33-25(36)40-27(2,3)4/h9-12,15H,5-8H2,1-4H3,(H,33,36)(H,37,38)(H2,29,31,32,35)
• InChIKey: XEKUHXZFQJEAKS-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 155.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[3-(cyclopropylcarbamoylamino)-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-(cyclopropylcarbamoylamino)-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 146463706) is 7-[3-(cyclopropylcarbamoylamino)-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-(cyclopropylcarbamoylamino)-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-(cyclopropylcarbamoylamino)-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)NC4CC4)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2.

What is the InChIKey of 7-[3-(cyclopropylcarbamoylamino)-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 XEKUHXZFQJEAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O6/c1-13-17(11-30-23-22(13)34(26(37)38)7-8-39-23)16-9-14-10-19(32-24(35)31-15-5-6-15)29-12-18(14)21(20(16)28)33-25(36)40-27(2,3)4/h9-12,15H,5-8H2,1-4H3,(H,33,36)(H,37,38)(H2,29,31,32,35).

What are the key properties of 7-[3-(cyclopropylcarbamoylamino)-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-(cyclopropylcarbamoylamino)-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 552.56 g/mol, XLogP of 5.25, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(cyclopropylcarbamoylamino)-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 146463706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).