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

C25H21F4N3O3 — CID 19374421

IUPAC1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCNC1C=CCC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(-c5ccc(F)cc5F)c4c3F)CC21
InChIInChI=1S/C25H21F4N3O3/c1-30-19-4-2-3-12-9-31(10-15(12)19)23-18(28)8-14-22(21(23)29)32(11-16(24(14)33)25(34)35)20-6-5-13(26)7-17(20)27/h2,4-8,11-12,15,19,30H,3,9-10H2,1H3,(H,34,35)
InChIKeyWIKBAWDNNCYKAO-UHFFFAOYSA-N
MW487.45 g/mol
LogP3.85
Rot. Bonds4

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

1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 19374421) has the molecular formula C25H21F4N3O3 and a molecular weight of 487.45 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID19374421
Molecular FormulaC25H21F4N3O3
Molecular Weight487.45 g/mol
Exact Mass487.15
IUPAC Name1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCNC1C=CCC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(-c5ccc(F)cc5F)c4c3F)CC21
InChIInChI=1S/C25H21F4N3O3/c1-30-19-4-2-3-12-9-31(10-15(12)19)23-18(28)8-14-22(21(23)29)32(11-16(24(14)33)25(34)35)20-6-5-13(26)7-17(20)27/h2,4-8,11-12,15,19,30H,3,9-10H2,1H3,(H,34,35)
InChIKeyWIKBAWDNNCYKAO-UHFFFAOYSA-N
XLogP3.85
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylic acid
CID 70207398
7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 67784720
8-chloro-1-(2,4-difluorophenyl)-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10007283
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 14962325
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14962324
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
1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 19805013
1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 69019901
8-cyclopropyl-1-(2,4-difluorophenyl)-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19896657
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
6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 1208020
7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 69021350

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 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) is 1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid is CNC1C=CCC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(-c5ccc(F)cc5F)c4c3F)CC21.
What is the InChIKey of 1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WIKBAWDNNCYKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O3/c1-30-19-4-2-3-12-9-31(10-15(12)19)23-18(28)8-14-22(21(23)29)32(11-16(24(14)33)25(34)35)20-6-5-13(26)7-17(20)27/h2,4-8,11-12,15,19,30H,3,9-10H2,1H3,(H,34,35).
What are the key properties of 1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid?
1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 487.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19374421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).