5-amino-7-[3-(aminomethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxyamino]-2H-pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C23H29F2N5O4 — CID 91249284

About 5-amino-7-[3-(aminomethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxyamino]-2H-pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

5-amino-7-[3-(aminomethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxyamino]-2H-pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 91249284) has the molecular formula C23H29F2N5O4 and a molecular weight of 477.51 g/mol. Its IUPAC name is 5-amino-7-[3-(aminomethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxyamino]-2H-pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-7-[3-(aminomethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxyamino]-2H-pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 91249284
• Molecular Formula: C23H29F2N5O4
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.22
• IUPAC Name: 5-amino-7-[3-(aminomethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxyamino]-2H-pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(C)(C)ONC1=CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)CN
• InChI: InChI=1S/C23H29F2N5O4/c1-22(2,3)34-28-13-8-29(10-23(13,4)9-26)19-15(24)17(27)14-18(16(19)25)30(11-5-6-11)7-12(20(14)31)21(32)33/h7-8,11,28H,5-6,9-10,26-27H2,1-4H3,(H,32,33)
• InChIKey: SNKXJLHQPLPABL-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 135.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[3-(aminomethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxyamino]-2H-pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-7-[3-(aminomethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxyamino]-2H-pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 91249284) is 5-amino-7-[3-(aminomethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxyamino]-2H-pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-7-[3-(aminomethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxyamino]-2H-pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-7-[3-(aminomethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxyamino]-2H-pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CC(C)(C)ONC1=CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)CN.

What is the InChIKey of 5-amino-7-[3-(aminomethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxyamino]-2H-pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is SNKXJLHQPLPABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O4/c1-22(2,3)34-28-13-8-29(10-23(13,4)9-26)19-15(24)17(27)14-18(16(19)25)30(11-5-6-11)7-12(20(14)31)21(32)33/h7-8,11,28H,5-6,9-10,26-27H2,1-4H3,(H,32,33).

What are the key properties of 5-amino-7-[3-(aminomethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxyamino]-2H-pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

5-amino-7-[3-(aminomethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxyamino]-2H-pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 477.51 g/mol, XLogP of 2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-[3-(aminomethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxyamino]-2H-pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 91249284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).