5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C19H20F2N4O3 — CID 18648908

IUPAC5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H]1[C@@H]2[C@@H](N)[C@@H]2CN1c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C19H20F2N4O3/c1-6-10-8(14(10)22)4-24(6)17-12(20)15(23)11-16(13(17)21)25(7-2-3-7)5-9(18(11)26)19(27)28/h5-8,10,14H,2-4,22-23H2,1H3,(H,27,28)/t6-,8-,10+,14+/m1/s1
InChIKeyNDFLAYQMVVMMSZ-ICDJQUTGSA-N
MW390.39 g/mol
LogP1.68
Rot. Bonds3

About 5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 18648908) has the molecular formula C19H20F2N4O3 and a molecular weight of 390.39 g/mol. Its IUPAC name is 5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID18648908
Molecular FormulaC19H20F2N4O3
Molecular Weight390.39 g/mol
Exact Mass390.15
IUPAC Name5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H]1[C@@H]2[C@@H](N)[C@@H]2CN1c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C19H20F2N4O3/c1-6-10-8(14(10)22)4-24(6)17-12(20)15(23)11-16(13(17)21)25(7-2-3-7)5-9(18(11)26)19(27)28/h5-8,10,14H,2-4,22-23H2,1H3,(H,27,28)/t6-,8-,10+,14+/m1/s1
InChIKeyNDFLAYQMVVMMSZ-ICDJQUTGSA-N
XLogP1.68
TPSA114.58 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 ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-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-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 70439378
5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 20773338
5-amino-1-cyclopropyl-6,8-difluoro-7-(4-nitrosopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54405165
7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14988953
5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19820626
5-amino-7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 10738164
5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54357225
5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 3025927

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 18648908) is 5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is C[C@@H]1[C@@H]2[C@@H](N)[C@@H]2CN1c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F.
What is the InChIKey of 5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is NDFLAYQMVVMMSZ-ICDJQUTGSA-N. The full InChI is InChI=1S/C19H20F2N4O3/c1-6-10-8(14(10)22)4-24(6)17-12(20)15(23)11-16(13(17)21)25(7-2-3-7)5-9(18(11)26)19(27)28/h5-8,10,14H,2-4,22-23H2,1H3,(H,27,28)/t6-,8-,10+,14+/m1/s1.
What are the key properties of 5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 390.39 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 18648908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).