methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate

C23H28FN3O6 — CID 19841130

IUPACmethyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)OC)cn(C4CC4)c3c2COC)CC1
InChIInChI=1S/C23H28FN3O6/c1-4-33-23(30)26-9-7-25(8-10-26)20-17(13-31-2)19-15(11-18(20)24)21(28)16(22(29)32-3)12-27(19)14-5-6-14/h11-12,14H,4-10,13H2,1-3H3
InChIKeyWPOHEBODMHZXTG-UHFFFAOYSA-N
MW461.49 g/mol
LogP2.69
Rot. Bonds6

About methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate

methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate (PubChem CID 19841130) has the molecular formula C23H28FN3O6 and a molecular weight of 461.49 g/mol. Its IUPAC name is methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate
PubChem CID19841130
Molecular FormulaC23H28FN3O6
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Namemethyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)OC)cn(C4CC4)c3c2COC)CC1
InChIInChI=1S/C23H28FN3O6/c1-4-33-23(30)26-9-7-25(8-10-26)20-17(13-31-2)19-15(11-18(20)24)21(28)16(22(29)32-3)12-27(19)14-5-6-14/h11-12,14H,4-10,13H2,1-3H3
InChIKeyWPOHEBODMHZXTG-UHFFFAOYSA-N
XLogP2.69
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

7-O-ethyl 3-O-methyl 9-cyclopropyl-4-fluoro-2-(methoxymethyl)-6-oxofuro[3,2-h]quinoline-3,7-dicarboxylate
CID 10740664
1-cyclopropyl-8-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 15622526
1-cyclopropyl-6-fluoro-4-oxo-8-propyl-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 143890841
methyl 1-cyclopropyl-7-(3,4-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 143406870
CID 88571695
CID 88571695
(6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67847478
ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 18631767
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride
CID 67311806
1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 118608909

Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate (CID 19841130) is methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)OC)cn(C4CC4)c3c2COC)CC1.
What is the InChIKey of methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is WPOHEBODMHZXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O6/c1-4-33-23(30)26-9-7-25(8-10-26)20-17(13-31-2)19-15(11-18(20)24)21(28)16(22(29)32-3)12-27(19)14-5-6-14/h11-12,14H,4-10,13H2,1-3H3.
What are the key properties of methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate?
methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 461.49 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 19841130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).