5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride

C43H37Cl2F2N8O3Ru — CID 46865749

IUPAC5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride
SMILESC[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1.[Cl-].[Cl-].[Ru+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C19H22F2N4O3.2C12H8N2.2ClH.Ru/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h7-10,23H,3-6,22H2,1-2H3,(H,27,28);2*1-8H;2*1H;/q;;;;;+3/p-3/t8-,9+;;;;;
InChIKeyMKOOKDIWRNADMJ-BOVXVYAISA-K
MW923.79 g/mol
LogP0.32
Rot. Bonds3

About 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride

5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride (PubChem CID 46865749) has the molecular formula C43H37Cl2F2N8O3Ru and a molecular weight of 923.79 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride.

Molecular Properties

Compound Name5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride
PubChem CID46865749
Molecular FormulaC43H37Cl2F2N8O3Ru
Molecular Weight923.79 g/mol
Exact Mass923.14
IUPAC Name5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride
SMILESC[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1.[Cl-].[Cl-].[Ru+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C19H22F2N4O3.2C12H8N2.2ClH.Ru/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h7-10,23H,3-6,22H2,1-2H3,(H,27,28);2*1-8H;2*1H;/q;;;;;+3/p-3/t8-,9+;;;;;
InChIKeyMKOOKDIWRNADMJ-BOVXVYAISA-K
XLogP0.32
TPSA154.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.79
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride?
The IUPAC name of 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride (CID 46865749) is 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride.
What is the SMILES notation for 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride?
The canonical SMILES for 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride is C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1.[Cl-].[Cl-].[Ru+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride?
The InChIKey is MKOOKDIWRNADMJ-BOVXVYAISA-K. The full InChI is InChI=1S/C19H22F2N4O3.2C12H8N2.2ClH.Ru/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h7-10,23H,3-6,22H2,1-2H3,(H,27,28);2*1-8H;2*1H;/q;;;;;+3/p-3/t8-,9+;;;;;.
What are the key properties of 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride?
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride has a molecular weight of 923.79 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride is sourced from PubChem (CID 46865749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).