1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C33H30FN3O8 — CID 90676811

IUPAC1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c4)CC3)cc21
InChIInChI=1S/C33H30FN3O8/c1-2-36-17-23(33(42)43)31(40)22-15-25(34)27(16-26(22)36)37-9-7-35(8-10-37)11-12-44-21-13-28(39)30-29(14-21)45-18-24(32(30)41)19-3-5-20(38)6-4-19/h3-6,13-18,38-39H,2,7-12H2,1H3,(H,42,43)
InChIKeyOBVSBKLSODEIMN-UHFFFAOYSA-N
MW615.61 g/mol
LogP4.24
Rot. Bonds8

About 1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 90676811) has the molecular formula C33H30FN3O8 and a molecular weight of 615.61 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID90676811
Molecular FormulaC33H30FN3O8
Molecular Weight615.61 g/mol
Exact Mass615.20
IUPAC Name1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c4)CC3)cc21
InChIInChI=1S/C33H30FN3O8/c1-2-36-17-23(33(42)43)31(40)22-15-25(34)27(16-26(22)36)37-9-7-35(8-10-37)11-12-44-21-13-28(39)30-29(14-21)45-18-24(32(30)41)19-3-5-20(38)6-4-19/h3-6,13-18,38-39H,2,7-12H2,1H3,(H,42,43)
InChIKeyOBVSBKLSODEIMN-UHFFFAOYSA-N
XLogP4.24
TPSA145.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.61
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 90676811) is 1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c4)CC3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is OBVSBKLSODEIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O8/c1-2-36-17-23(33(42)43)31(40)22-15-25(34)27(16-26(22)36)37-9-7-35(8-10-37)11-12-44-21-13-28(39)30-29(14-21)45-18-24(32(30)41)19-3-5-20(38)6-4-19/h3-6,13-18,38-39H,2,7-12H2,1H3,(H,42,43).
What are the key properties of 1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 615.61 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 90676811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).