1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate

C19H20F3N3O3 — CID 7061800

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IUPAC1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESC[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1
InChIInChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+
InChIKeyQIPQASLPWJVQMH-DTORHVGOSA-N
MW395.38 g/mol
LogP0.28
Rot. Bonds3

About 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate

1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate (PubChem CID 7061800) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
PubChem CID7061800
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESC[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1
InChIInChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+
InChIKeyQIPQASLPWJVQMH-DTORHVGOSA-N
XLogP0.28
TPSA81.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate (CID 7061800) is 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate is C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1.
What is the InChIKey of 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is QIPQASLPWJVQMH-DTORHVGOSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+.
What are the key properties of 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate?
1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 395.38 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 7061800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).