1-[(Z)-3-(3-carboxy-6-fluoro-4-oxoquinolin-1-yl)-2-(imidazol-1-ylmethyl)prop-2-enyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C27H18F2N4O6 — CID 139221710

IUPAC1-[(Z)-3-(3-carboxy-6-fluoro-4-oxoquinolin-1-yl)-2-(imidazol-1-ylmethyl)prop-2-enyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(/C=C(\Cn2ccnc2)Cn2cc(C(=O)O)c(=O)c3cc(F)ccc32)c2ccc(F)cc2c1=O
InChIInChI=1S/C27H18F2N4O6/c28-16-1-3-22-18(7-16)24(34)20(26(36)37)12-32(22)10-15(9-31-6-5-30-14-31)11-33-13-21(27(38)39)25(35)19-8-17(29)2-4-23(19)33/h1-8,10,12-14H,9,11H2,(H,36,37)(H,38,39)/b15-10+
InChIKeyUBPXTLBZVVBNEK-XNTDXEJSSA-N
MW532.46 g/mol
LogP3.43
Rot. Bonds7

About 1-[(Z)-3-(3-carboxy-6-fluoro-4-oxoquinolin-1-yl)-2-(imidazol-1-ylmethyl)prop-2-enyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-[(Z)-3-(3-carboxy-6-fluoro-4-oxoquinolin-1-yl)-2-(imidazol-1-ylmethyl)prop-2-enyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 139221710) has the molecular formula C27H18F2N4O6 and a molecular weight of 532.46 g/mol. Its IUPAC name is 1-[(Z)-3-(3-carboxy-6-fluoro-4-oxoquinolin-1-yl)-2-(imidazol-1-ylmethyl)prop-2-enyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-3-(3-carboxy-6-fluoro-4-oxoquinolin-1-yl)-2-(imidazol-1-ylmethyl)prop-2-enyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID139221710
Molecular FormulaC27H18F2N4O6
Molecular Weight532.46 g/mol
Exact Mass532.12
IUPAC Name1-[(Z)-3-(3-carboxy-6-fluoro-4-oxoquinolin-1-yl)-2-(imidazol-1-ylmethyl)prop-2-enyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(/C=C(\Cn2ccnc2)Cn2cc(C(=O)O)c(=O)c3cc(F)ccc32)c2ccc(F)cc2c1=O
InChIInChI=1S/C27H18F2N4O6/c28-16-1-3-22-18(7-16)24(34)20(26(36)37)12-32(22)10-15(9-31-6-5-30-14-31)11-33-13-21(27(38)39)25(35)19-8-17(29)2-4-23(19)33/h1-8,10,12-14H,9,11H2,(H,36,37)(H,38,39)/b15-10+
InChIKeyUBPXTLBZVVBNEK-XNTDXEJSSA-N
XLogP3.43
TPSA136.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-(3-carboxy-6-fluoro-4-oxoquinolin-1-yl)-2-(imidazol-1-ylmethyl)prop-2-enyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(Z)-3-(3-carboxy-6-fluoro-4-oxoquinolin-1-yl)-2-(imidazol-1-ylmethyl)prop-2-enyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 139221710) is 1-[(Z)-3-(3-carboxy-6-fluoro-4-oxoquinolin-1-yl)-2-(imidazol-1-ylmethyl)prop-2-enyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(Z)-3-(3-carboxy-6-fluoro-4-oxoquinolin-1-yl)-2-(imidazol-1-ylmethyl)prop-2-enyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(Z)-3-(3-carboxy-6-fluoro-4-oxoquinolin-1-yl)-2-(imidazol-1-ylmethyl)prop-2-enyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(/C=C(\Cn2ccnc2)Cn2cc(C(=O)O)c(=O)c3cc(F)ccc32)c2ccc(F)cc2c1=O.
What is the InChIKey of 1-[(Z)-3-(3-carboxy-6-fluoro-4-oxoquinolin-1-yl)-2-(imidazol-1-ylmethyl)prop-2-enyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is UBPXTLBZVVBNEK-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H18F2N4O6/c28-16-1-3-22-18(7-16)24(34)20(26(36)37)12-32(22)10-15(9-31-6-5-30-14-31)11-33-13-21(27(38)39)25(35)19-8-17(29)2-4-23(19)33/h1-8,10,12-14H,9,11H2,(H,36,37)(H,38,39)/b15-10+.
What are the key properties of 1-[(Z)-3-(3-carboxy-6-fluoro-4-oxoquinolin-1-yl)-2-(imidazol-1-ylmethyl)prop-2-enyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[(Z)-3-(3-carboxy-6-fluoro-4-oxoquinolin-1-yl)-2-(imidazol-1-ylmethyl)prop-2-enyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 532.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-(3-carboxy-6-fluoro-4-oxoquinolin-1-yl)-2-(imidazol-1-ylmethyl)prop-2-enyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139221710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).