5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid

C22H24F2N4O3 — CID 54259058

IUPAC5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCNC1CC=CC2CN(c3c(F)c(N)c4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC21
InChIInChI=1S/C22H24F2N4O3/c1-26-14-4-2-3-10-7-27(8-12(10)14)20-16(23)18(25)15-19(17(20)24)28(11-5-6-11)9-13(21(15)29)22(30)31/h2-3,9-12,14,26H,4-8,25H2,1H3,(H,30,31)
InChIKeyRCEHAURSDGYHGK-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.50
Rot. Bonds4

About 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 54259058) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID54259058
Molecular FormulaC22H24F2N4O3
Molecular Weight430.46 g/mol
Exact Mass430.18
IUPAC Name5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCNC1CC=CC2CN(c3c(F)c(N)c4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC21
InChIInChI=1S/C22H24F2N4O3/c1-26-14-4-2-3-10-7-27(8-12(10)14)20-16(23)18(25)15-19(17(20)24)28(11-5-6-11)9-13(21(15)29)22(30)31/h2-3,9-12,14,26H,4-8,25H2,1H3,(H,30,31)
InChIKeyRCEHAURSDGYHGK-UHFFFAOYSA-N
XLogP2.50
TPSA100.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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-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
8-chloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-sulfanylidenequinoline-3-carboxylic acid
CID 54149193
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-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-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67626594
5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70395664
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-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 57288556
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 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) is 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid is CNC1CC=CC2CN(c3c(F)c(N)c4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC21.
What is the InChIKey of 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is RCEHAURSDGYHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3/c1-26-14-4-2-3-10-7-27(8-12(10)14)20-16(23)18(25)15-19(17(20)24)28(11-5-6-11)9-13(21(15)29)22(30)31/h2-3,9-12,14,26H,4-8,25H2,1H3,(H,30,31).
What are the key properties of 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid?
5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 430.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 54259058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).