7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione

C52H51BrF6N6O10 — CID 161449682

IUPAC7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione
SMILESCCOC(=O)c1cn(C2CC2)c2c(OC(F)F)c(Br)ccc2c1=O.NCC(F)=C1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC1.O=C1c2ccccc2C(=O)N1CC(F)=C1CCNCC1
InChIInChI=1S/C21H22F3N3O4.C16H14BrF2NO4.C15H15FN2O2/c22-15(9-25)11-5-7-26(8-6-11)16-4-3-13-17(19(16)31-21(23)24)27(12-1-2-12)10-14(18(13)28)20(29)30;1-2-23-15(22)10-7-20(8-3-4-8)12-9(13(10)21)5-6-11(17)14(12)24-16(18)19;16-13(10-5-7-17-8-6-10)9-18-14(19)11-3-1-2-4-12(11)15(18)20/h3-4,10,12,21H,1-2,5-9,25H2,(H,29,30);5-8,16H,2-4H2,1H3;1-4,17H,5-9H2
InChIKeyWAJDANNRNHTLQB-UHFFFAOYSA-N
MW1113.90 g/mol
LogP9.19
Rot. Bonds13

About 7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione

7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione (PubChem CID 161449682) has the molecular formula C52H51BrF6N6O10 and a molecular weight of 1113.90 g/mol. Its IUPAC name is 7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione
PubChem CID161449682
Molecular FormulaC52H51BrF6N6O10
Molecular Weight1113.90 g/mol
Exact Mass1112.28
IUPAC Name7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione
SMILESCCOC(=O)c1cn(C2CC2)c2c(OC(F)F)c(Br)ccc2c1=O.NCC(F)=C1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC1.O=C1c2ccccc2C(=O)N1CC(F)=C1CCNCC1
InChIInChI=1S/C21H22F3N3O4.C16H14BrF2NO4.C15H15FN2O2/c22-15(9-25)11-5-7-26(8-6-11)16-4-3-13-17(19(16)31-21(23)24)27(12-1-2-12)10-14(18(13)28)20(29)30;1-2-23-15(22)10-7-20(8-3-4-8)12-9(13(10)21)5-6-11(17)14(12)24-16(18)19;16-13(10-5-7-17-8-6-10)9-18-14(19)11-3-1-2-4-12(11)15(18)20/h3-4,10,12,21H,1-2,5-9,25H2,(H,29,30);5-8,16H,2-4H2,1H3;1-4,17H,5-9H2
InChIKeyWAJDANNRNHTLQB-UHFFFAOYSA-N
XLogP9.19
TPSA204.73 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.90
LogP ≤ 59.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione?
The IUPAC name of 7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione (CID 161449682) is 7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione.
What is the SMILES notation for 7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione?
The canonical SMILES for 7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione is CCOC(=O)c1cn(C2CC2)c2c(OC(F)F)c(Br)ccc2c1=O.NCC(F)=C1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC1.O=C1c2ccccc2C(=O)N1CC(F)=C1CCNCC1.
What is the InChIKey of 7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione?
The InChIKey is WAJDANNRNHTLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4.C16H14BrF2NO4.C15H15FN2O2/c22-15(9-25)11-5-7-26(8-6-11)16-4-3-13-17(19(16)31-21(23)24)27(12-1-2-12)10-14(18(13)28)20(29)30;1-2-23-15(22)10-7-20(8-3-4-8)12-9(13(10)21)5-6-11(17)14(12)24-16(18)19;16-13(10-5-7-17-8-6-10)9-18-14(19)11-3-1-2-4-12(11)15(18)20/h3-4,10,12,21H,1-2,5-9,25H2,(H,29,30);5-8,16H,2-4H2,1H3;1-4,17H,5-9H2.
What are the key properties of 7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione?
7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione has a molecular weight of 1113.90 g/mol, XLogP of 9.19, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid;ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate;2-(2-fluoro-2-piperidin-4-ylideneethyl)isoindole-1,3-dione is sourced from PubChem (CID 161449682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).