1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid

C19H21F2N3O4 — CID 10000645

IUPAC1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H]1CN(c2c(F)c(O)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
InChIInChI=1S/C19H21F2N3O4/c1-8-5-23(6-9(2)22-8)16-13(20)15-12(18(26)14(16)21)17(25)11(19(27)28)7-24(15)10-3-4-10/h7-10,22,26H,3-6H2,1-2H3,(H,27,28)/t8-,9+
InChIKeyORZZEIYHQYCPRF-DTORHVGOSA-N
MW393.39 g/mol
LogP2.20
Rot. Bonds3

About 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 10000645) has the molecular formula C19H21F2N3O4 and a molecular weight of 393.39 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
PubChem CID10000645
Molecular FormulaC19H21F2N3O4
Molecular Weight393.39 g/mol
Exact Mass393.15
IUPAC Name1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H]1CN(c2c(F)c(O)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
InChIInChI=1S/C19H21F2N3O4/c1-8-5-23(6-9(2)22-8)16-13(20)15-12(18(26)14(16)21)17(25)11(19(27)28)7-24(15)10-3-4-10/h7-10,22,26H,3-6H2,1-2H3,(H,27,28)/t8-,9+
InChIKeyORZZEIYHQYCPRF-DTORHVGOSA-N
XLogP2.20
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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
5-chloro-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14664183
7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 14896583
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;2-fluoroquinoline
CID 138731605
1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid
CID 134811935
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 3002944
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 14651174
7-(3-amino-4-methylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 14651207
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67742801
5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10571433
5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19820626

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid (CID 10000645) is 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid is C[C@@H]1CN(c2c(F)c(O)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1.
What is the InChIKey of 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ORZZEIYHQYCPRF-DTORHVGOSA-N. The full InChI is InChI=1S/C19H21F2N3O4/c1-8-5-23(6-9(2)22-8)16-13(20)15-12(18(26)14(16)21)17(25)11(19(27)28)7-24(15)10-3-4-10/h7-10,22,26H,3-6H2,1-2H3,(H,27,28)/t8-,9+.
What are the key properties of 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 393.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10000645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).