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

C33H32F3N3O3 — CID 57158781

IUPAC1-cyclopropyl-7-[3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(F)c(N3CCC(CF)(CN(Cc4ccccc4)Cc4ccccc4)C3)c(F)cc2c1=O
InChIInChI=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)
InChIKeyPHVVIKDMCFPRRC-UHFFFAOYSA-N
MW575.63 g/mol
LogP6.18
Rot. Bonds10

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

1-cyclopropyl-7-[3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 57158781) has the molecular formula C33H32F3N3O3 and a molecular weight of 575.63 g/mol. Its IUPAC name is 1-cyclopropyl-7-[3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID57158781
Molecular FormulaC33H32F3N3O3
Molecular Weight575.63 g/mol
Exact Mass575.24
IUPAC Name1-cyclopropyl-7-[3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(F)c(N3CCC(CF)(CN(Cc4ccccc4)Cc4ccccc4)C3)c(F)cc2c1=O
InChIInChI=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)
InChIKeyPHVVIKDMCFPRRC-UHFFFAOYSA-N
XLogP6.18
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 57158781) is 1-cyclopropyl-7-[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-[3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[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(N3CCC(CF)(CN(Cc4ccccc4)Cc4ccccc4)C3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-7-[3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is PHVVIKDMCFPRRC-UHFFFAOYSA-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).
What are the key properties of 1-cyclopropyl-7-[3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[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-[3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 57158781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).