7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride

C17H21Cl2F2N5O3 — CID 67717452

IUPAC7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride
SMILESCl.Cl.NNc1c(F)c(N2CCC(N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C17H19F2N5O3.2ClH/c18-11-13(22-21)10-14(12(19)15(11)23-4-3-7(20)5-23)24(8-1-2-8)6-9(16(10)25)17(26)27;;/h6-8,22H,1-5,20-21H2,(H,26,27);2*1H
InChIKeyMRXBJZDIHFDUHY-UHFFFAOYSA-N
MW452.29 g/mol
LogP1.98
Rot. Bonds4

About 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride

7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride (PubChem CID 67717452) has the molecular formula C17H21Cl2F2N5O3 and a molecular weight of 452.29 g/mol. Its IUPAC name is 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride
PubChem CID67717452
Molecular FormulaC17H21Cl2F2N5O3
Molecular Weight452.29 g/mol
Exact Mass451.10
IUPAC Name7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride
SMILESCl.Cl.NNc1c(F)c(N2CCC(N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C17H19F2N5O3.2ClH/c18-11-13(22-21)10-14(12(19)15(11)23-4-3-7(20)5-23)24(8-1-2-8)6-9(16(10)25)17(26)27;;/h6-8,22H,1-5,20-21H2,(H,26,27);2*1H
InChIKeyMRXBJZDIHFDUHY-UHFFFAOYSA-N
XLogP1.98
TPSA126.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 14651174
1-cyclopropyl-6,8-difluoro-5-hydrazinyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 15378545
5-amino-7-(3-aminoazepan-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 11741218
5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 3025927
5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67626594
5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 57288556
5-amino-1-cyclopropyl-7-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 1398733
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(18F)fluoro-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11618070
7-(3-amino-4-methylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 14651207
5-amino-7-(3-aminoazepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15298474
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 14896587
5-amino-1-cyclopropyl-6,8-difluoro-7-(4-nitrosopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54405165

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride?
The IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride (CID 67717452) is 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride is Cl.Cl.NNc1c(F)c(N2CCC(N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride?
The InChIKey is MRXBJZDIHFDUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O3.2ClH/c18-11-13(22-21)10-14(12(19)15(11)23-4-3-7(20)5-23)24(8-1-2-8)6-9(16(10)25)17(26)27;;/h6-8,22H,1-5,20-21H2,(H,26,27);2*1H.
What are the key properties of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride?
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride has a molecular weight of 452.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 67717452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).