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

C21H24F2N4O3 — CID 14988953

IUPAC7-[(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
SMILESNc1c(F)c(N2C[C@@H]3CCC[C@H](N)[C@@H]3C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C21H24F2N4O3/c22-15-17(25)14-18(27(10-4-5-10)8-12(20(14)28)21(29)30)16(23)19(15)26-6-9-2-1-3-13(24)11(9)7-26/h8-11,13H,1-7,24-25H2,(H,29,30)/t9-,11+,13-/m0/s1
InChIKeyVRGAKLIBEUPCEJ-NDMJEZRESA-N
MW418.44 g/mol
LogP2.46
Rot. Bonds3

About 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

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 (PubChem CID 14988953) has the molecular formula C21H24F2N4O3 and a molecular weight of 418.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID14988953
Molecular FormulaC21H24F2N4O3
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC Name7-[(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
SMILESNc1c(F)c(N2C[C@@H]3CCC[C@H](N)[C@@H]3C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C21H24F2N4O3/c22-15-17(25)14-18(27(10-4-5-10)8-12(20(14)28)21(29)30)16(23)19(15)26-6-9-2-1-3-13(24)11(9)7-26/h8-11,13H,1-7,24-25H2,(H,29,30)/t9-,11+,13-/m0/s1
InChIKeyVRGAKLIBEUPCEJ-NDMJEZRESA-N
XLogP2.46
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19820626
5-amino-7-(3-aminoazepan-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 11741218
5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 54259058
5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70395664
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane
CID 143850025
5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54357225
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-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-7-[(3S,4R)-3-ethyl-4-(methoxycarbonylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15729384
5-amino-1-cyclopropyl-6,8-difluoro-7-(4-nitrosopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54405165

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c(F)c(N2C[C@@H]3CCC[C@H](N)[C@@H]3C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 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?
The InChIKey is VRGAKLIBEUPCEJ-NDMJEZRESA-N. The full InChI is InChI=1S/C21H24F2N4O3/c22-15-17(25)14-18(27(10-4-5-10)8-12(20(14)28)21(29)30)16(23)19(15)26-6-9-2-1-3-13(24)11(9)7-26/h8-11,13H,1-7,24-25H2,(H,29,30)/t9-,11+,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 418.44 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14988953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).