[1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate

C26H26FN3O7 — CID 70517151

IUPAC[1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCOc1ccc(C(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(OC(=O)O)cn4C3CC3)CC2)c(O)c1
InChIInChI=1S/C26H26FN3O7/c1-36-16-4-5-17(22(31)10-16)23(32)13-28-6-8-29(9-7-28)21-12-20-18(11-19(21)27)25(33)24(37-26(34)35)14-30(20)15-2-3-15/h4-5,10-12,14-15,31H,2-3,6-9,13H2,1H3,(H,34,35)
InChIKeyJHDZKPBBPWTRLX-UHFFFAOYSA-N
MW511.51 g/mol
LogP3.25
Rot. Bonds7

About [1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate

[1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70517151) has the molecular formula C26H26FN3O7 and a molecular weight of 511.51 g/mol. Its IUPAC name is [1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID70517151
Molecular FormulaC26H26FN3O7
Molecular Weight511.51 g/mol
Exact Mass511.18
IUPAC Name[1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCOc1ccc(C(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(OC(=O)O)cn4C3CC3)CC2)c(O)c1
InChIInChI=1S/C26H26FN3O7/c1-36-16-4-5-17(22(31)10-16)23(32)13-28-6-8-29(9-7-28)21-12-20-18(11-19(21)27)25(33)24(37-26(34)35)14-30(20)15-2-3-15/h4-5,10-12,14-15,31H,2-3,6-9,13H2,1H3,(H,34,35)
InChIKeyJHDZKPBBPWTRLX-UHFFFAOYSA-N
XLogP3.25
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid
CID 70464852
2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid
CID 70448920
1-cyclopropyl-7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71451503
[1-cyclopropyl-7-(4-ethyl-3-oxopiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 88691463
[1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354332
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831
[1-cyclopropyl-7-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67901868
[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471345
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
[1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70470103
1-cyclopropyl-7-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71460514
[7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67835984

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70517151) is [1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is COc1ccc(C(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(OC(=O)O)cn4C3CC3)CC2)c(O)c1.
What is the InChIKey of [1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is JHDZKPBBPWTRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O7/c1-36-16-4-5-17(22(31)10-16)23(32)13-28-6-8-29(9-7-28)21-12-20-18(11-19(21)27)25(33)24(37-26(34)35)14-30(20)15-2-3-15/h4-5,10-12,14-15,31H,2-3,6-9,13H2,1H3,(H,34,35).
What are the key properties of [1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
[1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 511.51 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70517151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).