7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C25H24F2N4O4 — CID 57134514

About 7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 57134514) has the molecular formula C25H24F2N4O4 and a molecular weight of 482.49 g/mol. Its IUPAC name is 7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 57134514
• Molecular Formula: C25H24F2N4O4
• Molecular Weight: 482.49 g/mol
• Exact Mass: 482.18
• IUPAC Name: 7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: NCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C=C1NOCc1ccccc1
• InChI: InChI=1S/C25H24F2N4O4/c26-19-8-17-22(31(16-6-7-16)11-18(24(17)32)25(33)34)21(27)23(19)30-10-15(9-28)20(12-30)29-35-13-14-4-2-1-3-5-14/h1-5,8,11-12,15-16,29H,6-7,9-10,13,28H2,(H,33,34)
• InChIKey: BOMJLERGFKRIGB-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 109.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.49
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 57134514) is 7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is NCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C=C1NOCc1ccccc1.

What is the InChIKey of 7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is BOMJLERGFKRIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O4/c26-19-8-17-22(31(16-6-7-16)11-18(24(17)32)25(33)34)21(27)23(19)30-10-15(9-28)20(12-30)29-35-13-14-4-2-1-3-5-14/h1-5,8,11-12,15-16,29H,6-7,9-10,13,28H2,(H,33,34).

What are the key properties of 7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 482.49 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 57134514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).