7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

C43H30ClF2N7O8 — CID 102528282

IUPAC7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc(Nc2nc(Cl)nc(N3CCN(c4cc5c(cc4F)C(=O)C(C(=O)O)CN5c4ccc(F)cc4)CC3)n2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C43H30ClF2N7O8/c44-41-48-42(47-22-3-8-26(29(15-22)39(57)58)37-27-9-6-24(54)16-35(27)61-36-17-25(55)7-10-28(36)37)50-43(49-41)52-13-11-51(12-14-52)34-19-33-30(18-32(34)46)38(56)31(40(59)60)20-53(33)23-4-1-21(45)2-5-23/h1-10,15-19,31,54H,11-14,20H2,(H,57,58)(H,59,60)(H,47,48,49,50)
InChIKeyRFFLBDMNNLONAK-UHFFFAOYSA-N
MW846.20 g/mol
LogP7.19
Rot. Bonds8

About 7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (PubChem CID 102528282) has the molecular formula C43H30ClF2N7O8 and a molecular weight of 846.20 g/mol. Its IUPAC name is 7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
PubChem CID102528282
Molecular FormulaC43H30ClF2N7O8
Molecular Weight846.20 g/mol
Exact Mass845.18
IUPAC Name7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc(Nc2nc(Cl)nc(N3CCN(c4cc5c(cc4F)C(=O)C(C(=O)O)CN5c4ccc(F)cc4)CC3)n2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C43H30ClF2N7O8/c44-41-48-42(47-22-3-8-26(29(15-22)39(57)58)37-27-9-6-24(54)16-35(27)61-36-17-25(55)7-10-28(36)37)50-43(49-41)52-13-11-51(12-14-52)34-19-33-30(18-32(34)46)38(56)31(40(59)60)20-53(33)23-4-1-21(45)2-5-23/h1-10,15-19,31,54H,11-14,20H2,(H,57,58)(H,59,60)(H,47,48,49,50)
InChIKeyRFFLBDMNNLONAK-UHFFFAOYSA-N
XLogP7.19
TPSA202.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.20
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid with MolForge

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Related Compounds

5-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 24797061
5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
CID 143854626
5-[[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methylbutanoyl]piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 24796147
5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane
CID 159137947
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
5-[[4-[4-[(2S)-6-amino-2-(4-butyltriazol-1-yl)hexanoyl]piperazin-1-yl]-6-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 24796938
5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 140666457
5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59125924
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid
CID 156714542
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
CID 11467281
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[(2-oxo-12-sulfanyldodecyl)amino]acetyl]amino]benzoic acid
CID 101134465
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89049917

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (CID 102528282) is 7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is O=C(O)c1cc(Nc2nc(Cl)nc(N3CCN(c4cc5c(cc4F)C(=O)C(C(=O)O)CN5c4ccc(F)cc4)CC3)n2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?
The InChIKey is RFFLBDMNNLONAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30ClF2N7O8/c44-41-48-42(47-22-3-8-26(29(15-22)39(57)58)37-27-9-6-24(54)16-35(27)61-36-17-25(55)7-10-28(36)37)50-43(49-41)52-13-11-51(12-14-52)34-19-33-30(18-32(34)46)38(56)31(40(59)60)20-53(33)23-4-1-21(45)2-5-23/h1-10,15-19,31,54H,11-14,20H2,(H,57,58)(H,59,60)(H,47,48,49,50).
What are the key properties of 7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?
7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid has a molecular weight of 846.20 g/mol, XLogP of 7.19, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is sourced from PubChem (CID 102528282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).