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

C29H31F2N5O8 — CID 146463598

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

3-fluoro-7-[7-fluoro-3-[[(3R,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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 146463598) has the molecular formula C29H31F2N5O8 and a molecular weight of 615.59 g/mol. Its IUPAC name is 3-fluoro-7-[7-fluoro-3-[[(3R,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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: 3-fluoro-7-[7-fluoro-3-[[(3R,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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: 146463598
• Molecular Formula: C29H31F2N5O8
• Molecular Weight: 615.59 g/mol
• Exact Mass: 615.21
• IUPAC Name: 3-fluoro-7-[7-fluoro-3-[[(3R,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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)O[C@H]4COC[C@@H]4C)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CC(F)O2
• InChI: InChI=1S/C29H31F2N5O8/c1-13-11-41-12-19(13)42-26(37)34-21-7-15-6-16(22(31)23(18(15)9-32-21)35-27(38)44-29(3,4)5)17-8-33-25-24(14(17)2)36(28(39)40)10-20(30)43-25/h6-9,13,19-20H,10-12H2,1-5H3,(H,35,38)(H,39,40)(H,32,34,37)/t13-,19-,20?/m0/s1
• InChIKey: QFCHRVRGKVKFMQ-NXAXYOPQSA-N
• XLogP: 5.85
• TPSA: 161.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.59
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-[7-fluoro-3-[[(3R,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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 3-fluoro-7-[7-fluoro-3-[[(3R,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 146463598) is 3-fluoro-7-[7-fluoro-3-[[(3R,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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 3-fluoro-7-[7-fluoro-3-[[(3R,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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 3-fluoro-7-[7-fluoro-3-[[(3R,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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)O[C@H]4COC[C@@H]4C)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CC(F)O2.

What is the InChIKey of 3-fluoro-7-[7-fluoro-3-[[(3R,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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 QFCHRVRGKVKFMQ-NXAXYOPQSA-N. The full InChI is InChI=1S/C29H31F2N5O8/c1-13-11-41-12-19(13)42-26(37)34-21-7-15-6-16(22(31)23(18(15)9-32-21)35-27(38)44-29(3,4)5)17-8-33-25-24(14(17)2)36(28(39)40)10-20(30)43-25/h6-9,13,19-20H,10-12H2,1-5H3,(H,35,38)(H,39,40)(H,32,34,37)/t13-,19-,20?/m0/s1.

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

3-fluoro-7-[7-fluoro-3-[[(3R,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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 615.59 g/mol, XLogP of 5.85, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-7-[7-fluoro-3-[[(3R,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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 146463598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).