1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C23H27F2N3O6 — CID 141479097

About 1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 141479097) has the molecular formula C23H27F2N3O6 and a molecular weight of 479.48 g/mol. Its IUPAC name is 1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 141479097
• Molecular Formula: C23H27F2N3O6
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.19
• IUPAC Name: 1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1CO
• InChI: InChI=1S/C23H27F2N3O6/c1-23(2,3)34-22(33)27-7-6-26(9-13(27)11-29)19-16(24)8-14-18(17(19)25)28(12-4-5-12)10-15(20(14)30)21(31)32/h8,10,12-13,29H,4-7,9,11H2,1-3H3,(H,31,32)/t13-/m1/s1
• InChIKey: BOIZKSRCRXHUCA-CYBMUJFWSA-N
• XLogP: 2.73
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 141479097) is 1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1CO.

What is the InChIKey of 1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is BOIZKSRCRXHUCA-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H27F2N3O6/c1-23(2,3)34-22(33)27-7-6-26(9-13(27)11-29)19-16(24)8-14-18(17(19)25)28(12-4-5-12)10-15(20(14)30)21(31)32/h8,10,12-13,29H,4-7,9,11H2,1-3H3,(H,31,32)/t13-/m1/s1.

What are the key properties of 1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 479.48 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 141479097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).