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

C22H23ClFN3O2S — CID 54149193

IUPAC8-chloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-sulfanylidenequinoline-3-carboxylic acid
SMILESCNC1CC=CC2CN(c3c(F)cc4c(=S)c(C(=O)O)cn(C5CC5)c4c3Cl)CC21
InChIInChI=1S/C22H23ClFN3O2S/c1-25-17-4-2-3-11-8-26(9-14(11)17)20-16(24)7-13-19(18(20)23)27(12-5-6-12)10-15(21(13)30)22(28)29/h2-3,7,10-12,14,17,25H,4-6,8-9H2,1H3,(H,28,29)
InChIKeyOGNZKKOSFDHPGY-UHFFFAOYSA-N
MW447.96 g/mol
LogP4.80
Rot. Bonds4

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

8-chloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-sulfanylidenequinoline-3-carboxylic acid (PubChem CID 54149193) has the molecular formula C22H23ClFN3O2S and a molecular weight of 447.96 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-sulfanylidenequinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-sulfanylidenequinoline-3-carboxylic acid
PubChem CID54149193
Molecular FormulaC22H23ClFN3O2S
Molecular Weight447.96 g/mol
Exact Mass447.12
IUPAC Name8-chloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-sulfanylidenequinoline-3-carboxylic acid
SMILESCNC1CC=CC2CN(c3c(F)cc4c(=S)c(C(=O)O)cn(C5CC5)c4c3Cl)CC21
InChIInChI=1S/C22H23ClFN3O2S/c1-25-17-4-2-3-11-8-26(9-14(11)17)20-16(24)7-13-19(18(20)23)27(12-5-6-12)10-15(21(13)30)22(28)29/h2-3,7,10-12,14,17,25H,4-6,8-9H2,1H3,(H,28,29)
InChIKeyOGNZKKOSFDHPGY-UHFFFAOYSA-N
XLogP4.80
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 54447255
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
CID 87873503
CID 87873503
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
8-chloro-1-cyclopropyl-6-fluoro-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid
CID 139707105
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
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-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
8-chloro-1-cyclopropyl-6-fluoro-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 70418522
8-chloro-1-cyclopropyl-6-fluoro-7-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11246422
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 169094323

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-sulfanylidenequinoline-3-carboxylic acid?
The IUPAC name of 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) is 8-chloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-sulfanylidenequinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-sulfanylidenequinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-sulfanylidenequinoline-3-carboxylic acid is CNC1CC=CC2CN(c3c(F)cc4c(=S)c(C(=O)O)cn(C5CC5)c4c3Cl)CC21.
What is the InChIKey of 8-chloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-sulfanylidenequinoline-3-carboxylic acid?
The InChIKey is OGNZKKOSFDHPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2S/c1-25-17-4-2-3-11-8-26(9-14(11)17)20-16(24)7-13-19(18(20)23)27(12-5-6-12)10-15(21(13)30)22(28)29/h2-3,7,10-12,14,17,25H,4-6,8-9H2,1H3,(H,28,29).
What are the key properties of 8-chloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-sulfanylidenequinoline-3-carboxylic acid?
8-chloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-sulfanylidenequinoline-3-carboxylic acid has a molecular weight of 447.96 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-cyclopropyl-6-fluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-sulfanylidenequinoline-3-carboxylic acid is sourced from PubChem (CID 54149193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).