1-cyclopropyl-7-[(3S)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C33H32F3N3O3 — CID 54190025

About 1-cyclopropyl-7-[(3S)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[(3S)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 54190025) has the molecular formula C33H32F3N3O3 and a molecular weight of 575.63 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(3S)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[(3S)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 54190025
• Molecular Formula: C33H32F3N3O3
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.24
• IUPAC Name: 1-cyclopropyl-7-[(3S)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2c(F)c(N3CC[C@](CF)(CN(Cc4ccccc4)Cc4ccccc4)C3)c(F)cc2c1=O
• InChI: InChI=1S/C33H32F3N3O3/c34-19-33(20-37(16-22-7-3-1-4-8-22)17-23-9-5-2-6-10-23)13-14-38(21-33)30-27(35)15-25-29(28(30)36)39(24-11-12-24)18-26(31(25)40)32(41)42/h1-10,15,18,24H,11-14,16-17,19-21H2,(H,41,42)/t33-/m0/s1
• InChIKey: PHVVIKDMCFPRRC-XIFFEERXSA-N
• XLogP: 6.18
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[(3S)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[(3S)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 54190025) is 1-cyclopropyl-7-[(3S)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[(3S)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[(3S)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c(F)c(N3CC[C@](CF)(CN(Cc4ccccc4)Cc4ccccc4)C3)c(F)cc2c1=O.

What is the InChIKey of 1-cyclopropyl-7-[(3S)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is PHVVIKDMCFPRRC-XIFFEERXSA-N. The full InChI is InChI=1S/C33H32F3N3O3/c34-19-33(20-37(16-22-7-3-1-4-8-22)17-23-9-5-2-6-10-23)13-14-38(21-33)30-27(35)15-25-29(28(30)36)39(24-11-12-24)18-26(31(25)40)32(41)42/h1-10,15,18,24H,11-14,16-17,19-21H2,(H,41,42)/t33-/m0/s1.

What are the key properties of 1-cyclopropyl-7-[(3S)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[(3S)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 575.63 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[(3S)-3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 54190025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).