7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C24H25ClFN3O3 — CID 19374416

IUPAC7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESNC1C=CC(C2CC2)C2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)CC12
InChIInChI=1S/C24H25ClFN3O3/c25-20-21-14(23(30)17(24(31)32)10-29(21)12-3-4-12)7-18(26)22(20)28-8-15-13(11-1-2-11)5-6-19(27)16(15)9-28/h5-7,10-13,15-16,19H,1-4,8-9,27H2,(H,31,32)
InChIKeyXTEPZXWNETTYDD-UHFFFAOYSA-N
MW457.93 g/mol
LogP3.80
Rot. Bonds4

About 7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 19374416) has the molecular formula C24H25ClFN3O3 and a molecular weight of 457.93 g/mol. Its IUPAC name is 7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID19374416
Molecular FormulaC24H25ClFN3O3
Molecular Weight457.93 g/mol
Exact Mass457.16
IUPAC Name7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESNC1C=CC(C2CC2)C2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)CC12
InChIInChI=1S/C24H25ClFN3O3/c25-20-21-14(23(30)17(24(31)32)10-29(21)12-3-4-12)7-18(26)22(20)28-8-15-13(11-1-2-11)5-6-19(27)16(15)9-28/h5-7,10-13,15-16,19H,1-4,8-9,27H2,(H,31,32)
InChIKeyXTEPZXWNETTYDD-UHFFFAOYSA-N
XLogP3.80
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
CID 87873503
CID 87873503
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 169094323
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
8-chloro-1-cyclopropyl-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10253773
7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22878418
8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 66705196
8-chloro-1-cyclopropyl-6-fluoro-7-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11246422
7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301
7-(3-aminopyrrolidin-1-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 54267722
8-chloro-1-cyclopropyl-7-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 169094322
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 11316839

Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 19374416) is 7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is NC1C=CC(C2CC2)C2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)CC12.
What is the InChIKey of 7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XTEPZXWNETTYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O3/c25-20-21-14(23(30)17(24(31)32)10-29(21)12-3-4-12)7-18(26)22(20)28-8-15-13(11-1-2-11)5-6-19(27)16(15)9-28/h5-7,10-13,15-16,19H,1-4,8-9,27H2,(H,31,32).
What are the key properties of 7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 457.93 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-7-cyclopropyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19374416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).