1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C21H24FN3O4 — CID 143167295

IUPAC1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2C[C@@H](C)N[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3=CCC3)c12
InChIInChI=1S/C21H24FN3O4/c1-11-8-24(9-12(2)23-11)18-16(22)7-14-17(20(18)29-3)25(13-5-4-6-13)10-15(19(14)26)21(27)28/h5,7,10-12,23H,4,6,8-9H2,1-3H3,(H,27,28)/t11-,12+
InChIKeyLXRBDTNPSFBFAW-TXEJJXNPSA-N
MW401.44 g/mol
LogP2.67
Rot. Bonds4

About 1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 143167295) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID143167295
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2C[C@@H](C)N[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3=CCC3)c12
InChIInChI=1S/C21H24FN3O4/c1-11-8-24(9-12(2)23-11)18-16(22)7-14-17(20(18)29-3)25(13-5-4-6-13)10-15(19(14)26)21(27)28/h5,7,10-12,23H,4,6,8-9H2,1-3H3,(H,27,28)/t11-,12+
InChIKeyLXRBDTNPSFBFAW-TXEJJXNPSA-N
XLogP2.67
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
6-fluoro-8-methoxy-1-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14071848
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 143016323
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817
7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 156699670
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69019025
7-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11632736
1-cyclopropyl-7-(4-dimethoxyphosphoryl-3-methylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 58600511
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 4259
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143406805

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 143167295) is 1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2C[C@@H](C)N[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3=CCC3)c12.
What is the InChIKey of 1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LXRBDTNPSFBFAW-TXEJJXNPSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-11-8-24(9-12(2)23-11)18-16(22)7-14-17(20(18)29-3)25(13-5-4-6-13)10-15(19(14)26)21(27)28/h5,7,10-12,23H,4,6,8-9H2,1-3H3,(H,27,28)/t11-,12+.
What are the key properties of 1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143167295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).