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

C22H22Cl2FN3O3 — CID 19374411

IUPAC5,8-dichloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCNC1C=CCC2CN(c3c(F)c(Cl)c4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)CC21
InChIInChI=1S/C22H22Cl2FN3O3/c1-26-14-4-2-3-10-7-27(8-12(10)14)20-17(24)19-15(16(23)18(20)25)21(29)13(22(30)31)9-28(19)11-5-6-11/h2,4,9-12,14,26H,3,5-8H2,1H3,(H,30,31)
InChIKeyDUCXGUBCZKHUFX-UHFFFAOYSA-N
MW466.34 g/mol
LogP4.08
Rot. Bonds4

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

5,8-dichloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 19374411) has the molecular formula C22H22Cl2FN3O3 and a molecular weight of 466.34 g/mol. Its IUPAC name is 5,8-dichloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5,8-dichloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID19374411
Molecular FormulaC22H22Cl2FN3O3
Molecular Weight466.34 g/mol
Exact Mass465.10
IUPAC Name5,8-dichloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCNC1C=CCC2CN(c3c(F)c(Cl)c4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)CC21
InChIInChI=1S/C22H22Cl2FN3O3/c1-26-14-4-2-3-10-7-27(8-12(10)14)20-17(24)19-15(16(23)18(20)25)21(29)13(22(30)31)9-28(19)11-5-6-11/h2,4,9-12,14,26H,3,5-8H2,1H3,(H,30,31)
InChIKeyDUCXGUBCZKHUFX-UHFFFAOYSA-N
XLogP4.08
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

5-chloro-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14664183
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-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19820623
8-chloro-1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14651176
[5-amino-1-cyclopropyl-8-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67847614
8-chloro-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 14651175
5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 139625009
5-amino-7-(3-aminoazepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15298474
1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 19374421
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
7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10341649
7-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 59964913

Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5,8-dichloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 19374411) is 5,8-dichloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5,8-dichloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5,8-dichloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid is CNC1C=CCC2CN(c3c(F)c(Cl)c4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)CC21.
What is the InChIKey of 5,8-dichloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DUCXGUBCZKHUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O3/c1-26-14-4-2-3-10-7-27(8-12(10)14)20-17(24)19-15(16(23)18(20)25)21(29)13(22(30)31)9-28(19)11-5-6-11/h2,4,9-12,14,26H,3,5-8H2,1H3,(H,30,31).
What are the key properties of 5,8-dichloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid?
5,8-dichloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 466.34 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19374411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).