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

C29H31ClFN5O7 — CID 146463856

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

7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (PubChem CID 146463856) has the molecular formula C29H31ClFN5O7 and a molecular weight of 616.05 g/mol. Its IUPAC name is 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• PubChem CID: 146463856
• Molecular Formula: C29H31ClFN5O7
• Molecular Weight: 616.05 g/mol
• Exact Mass: 615.19
• IUPAC Name: 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• SMILES: Cc1c(-c2cc3cc(NC(=O)OC4CCN(C(=O)OC(C)(C)C)CC4)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CCO2
• InChI: InChI=1S/C29H31ClFN5O7/c1-15-19(13-33-25-24(15)36(27(38)39)9-10-41-25)18-11-16-12-21(32-14-20(16)22(30)23(18)31)34-26(37)42-17-5-7-35(8-6-17)28(40)43-29(2,3)4/h11-14,17H,5-10H2,1-4H3,(H,38,39)(H,32,34,37)
• InChIKey: QOHSPWWOGZBVHQ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 143.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.05
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 146463856) is 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-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-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

The canonical SMILES for 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is Cc1c(-c2cc3cc(NC(=O)OC4CCN(C(=O)OC(C)(C)C)CC4)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CCO2.

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

The InChIKey is QOHSPWWOGZBVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O7/c1-15-19(13-33-25-24(15)36(27(38)39)9-10-41-25)18-11-16-12-21(32-14-20(16)22(30)23(18)31)34-26(37)42-17-5-7-35(8-6-17)28(40)43-29(2,3)4/h11-14,17H,5-10H2,1-4H3,(H,38,39)(H,32,34,37).

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

7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid has a molecular weight of 616.05 g/mol, XLogP of 6.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is sourced from PubChem (CID 146463856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).