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

C29H33FN6O7 — CID 146463335

About 7-[7-fluoro-3-[[(1S,2R)-2-hydroxycyclopentyl]carbamoylamino]-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-[[(1S,2R)-2-hydroxycyclopentyl]carbamoylamino]-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 146463335) has the molecular formula C29H33FN6O7 and a molecular weight of 596.62 g/mol. Its IUPAC name is 7-[7-fluoro-3-[[(1S,2R)-2-hydroxycyclopentyl]carbamoylamino]-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-[[(1S,2R)-2-hydroxycyclopentyl]carbamoylamino]-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: 146463335
• Molecular Formula: C29H33FN6O7
• Molecular Weight: 596.62 g/mol
• Exact Mass: 596.24
• IUPAC Name: 7-[7-fluoro-3-[[(1S,2R)-2-hydroxycyclopentyl]carbamoylamino]-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)N[C@H]4CCC[C@H]4O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2
• InChI: InChI=1S/C29H33FN6O7/c1-14-17(12-32-25-24(14)36(28(40)41)8-9-42-25)16-10-15-11-21(34-26(38)33-19-6-5-7-20(19)37)31-13-18(15)23(22(16)30)35-27(39)43-29(2,3)4/h10-13,19-20,37H,5-9H2,1-4H3,(H,35,39)(H,40,41)(H2,31,33,34,38)/t19-,20+/m0/s1
• InChIKey: PVGGCZCAHHKJRM-VQTJNVASSA-N
• XLogP: 5.00
• TPSA: 175.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[7-fluoro-3-[[(1S,2R)-2-hydroxycyclopentyl]carbamoylamino]-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-[[(1S,2R)-2-hydroxycyclopentyl]carbamoylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 146463335) is 7-[7-fluoro-3-[[(1S,2R)-2-hydroxycyclopentyl]carbamoylamino]-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-[[(1S,2R)-2-hydroxycyclopentyl]carbamoylamino]-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-[[(1S,2R)-2-hydroxycyclopentyl]carbamoylamino]-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)N[C@H]4CCC[C@H]4O)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2.

What is the InChIKey of 7-[7-fluoro-3-[[(1S,2R)-2-hydroxycyclopentyl]carbamoylamino]-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 PVGGCZCAHHKJRM-VQTJNVASSA-N. The full InChI is InChI=1S/C29H33FN6O7/c1-14-17(12-32-25-24(14)36(28(40)41)8-9-42-25)16-10-15-11-21(34-26(38)33-19-6-5-7-20(19)37)31-13-18(15)23(22(16)30)35-27(39)43-29(2,3)4/h10-13,19-20,37H,5-9H2,1-4H3,(H,35,39)(H,40,41)(H2,31,33,34,38)/t19-,20+/m0/s1.

What are the key properties of 7-[7-fluoro-3-[[(1S,2R)-2-hydroxycyclopentyl]carbamoylamino]-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-[[(1S,2R)-2-hydroxycyclopentyl]carbamoylamino]-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 596.62 g/mol, XLogP of 5.00, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-fluoro-3-[[(1S,2R)-2-hydroxycyclopentyl]carbamoylamino]-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 146463335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).