7-[3-[(3-cyclopropyl-3-hydroxycyclobutyl)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

C31H34FN5O8 — CID 146463454

About 7-[3-[(3-cyclopropyl-3-hydroxycyclobutyl)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-[(3-cyclopropyl-3-hydroxycyclobutyl)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 146463454) has the molecular formula C31H34FN5O8 and a molecular weight of 623.64 g/mol. Its IUPAC name is 7-[3-[(3-cyclopropyl-3-hydroxycyclobutyl)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-[(3-cyclopropyl-3-hydroxycyclobutyl)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: 146463454
• Molecular Formula: C31H34FN5O8
• Molecular Weight: 623.64 g/mol
• Exact Mass: 623.24
• IUPAC Name: 7-[3-[(3-cyclopropyl-3-hydroxycyclobutyl)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)OC4CC(O)(C5CC5)C4)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2
• InChI: InChI=1S/C31H34FN5O8/c1-15-20(13-34-26-25(15)37(29(40)41)7-8-43-26)19-9-16-10-22(35-27(38)44-18-11-31(42,12-18)17-5-6-17)33-14-21(16)24(23(19)32)36-28(39)45-30(2,3)4/h9-10,13-14,17-18,42H,5-8,11-12H2,1-4H3,(H,36,39)(H,40,41)(H,33,35,38)
• InChIKey: WLCSRSINUGBQMT-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 172.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.64
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(3-cyclopropyl-3-hydroxycyclobutyl)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-[(3-cyclopropyl-3-hydroxycyclobutyl)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 146463454) is 7-[3-[(3-cyclopropyl-3-hydroxycyclobutyl)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-[(3-cyclopropyl-3-hydroxycyclobutyl)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-[(3-cyclopropyl-3-hydroxycyclobutyl)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)OC4CC(O)(C5CC5)C4)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2.

What is the InChIKey of 7-[3-[(3-cyclopropyl-3-hydroxycyclobutyl)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 WLCSRSINUGBQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O8/c1-15-20(13-34-26-25(15)37(29(40)41)7-8-43-26)19-9-16-10-22(35-27(38)44-18-11-31(42,12-18)17-5-6-17)33-14-21(16)24(23(19)32)36-28(39)45-30(2,3)4/h9-10,13-14,17-18,42H,5-8,11-12H2,1-4H3,(H,36,39)(H,40,41)(H,33,35,38).

What are the key properties of 7-[3-[(3-cyclopropyl-3-hydroxycyclobutyl)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-[(3-cyclopropyl-3-hydroxycyclobutyl)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 623.64 g/mol, XLogP of 5.82, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(3-cyclopropyl-3-hydroxycyclobutyl)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 146463454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).