5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C19H20F2N4O3 — CID 88502547

IUPAC5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC12CN(c3c(F)c(N)c4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC1(C)N2
InChIInChI=1S/C19H20F2N4O3/c1-18-6-24(7-19(18,2)23-18)15-11(20)13(22)10-14(12(15)21)25(8-3-4-8)5-9(16(10)26)17(27)28/h5,8,23H,3-4,6-7,22H2,1-2H3,(H,27,28)
InChIKeyQIFKYNVQXTWTEX-UHFFFAOYSA-N
MW390.39 g/mol
LogP1.84
Rot. Bonds3

About 5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 88502547) has the molecular formula C19H20F2N4O3 and a molecular weight of 390.39 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID88502547
Molecular FormulaC19H20F2N4O3
Molecular Weight390.39 g/mol
Exact Mass390.15
IUPAC Name5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC12CN(c3c(F)c(N)c4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC1(C)N2
InChIInChI=1S/C19H20F2N4O3/c1-18-6-24(7-19(18,2)23-18)15-11(20)13(22)10-14(12(15)21)25(8-3-4-8)5-9(16(10)26)17(27)28/h5,8,23H,3-4,6-7,22H2,1-2H3,(H,27,28)
InChIKeyQIFKYNVQXTWTEX-UHFFFAOYSA-N
XLogP1.84
TPSA110.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-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-amino-1-cyclopropyl-6,8-difluoro-7-(4-nitrosopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54405165
5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 19106852
5-amino-1-cyclopropyl-7-[(7R)-7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139630501
5-amino-7-(3-aminoazepan-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 11741218
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-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54357225
5-amino-7-[(4R)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 10524326
5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19820626
5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 54429967
5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 139625009

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 88502547) is 5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CC12CN(c3c(F)c(N)c4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC1(C)N2.
What is the InChIKey of 5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QIFKYNVQXTWTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O3/c1-18-6-24(7-19(18,2)23-18)15-11(20)13(22)10-14(12(15)21)25(8-3-4-8)5-9(16(10)26)17(27)28/h5,8,23H,3-4,6-7,22H2,1-2H3,(H,27,28).
What are the key properties of 5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 390.39 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 88502547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).