methyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate

C27H29FN4O4 — CID 46861188

IUPACmethyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate
SMILESCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(C(=O)OC)cc2)cn3C2CC2)CC1
InChIInChI=1S/C27H29FN4O4/c1-3-30-10-12-31(13-11-30)24-15-23-20(14-22(24)28)25(33)21(16-32(23)19-8-9-19)26(34)29-18-6-4-17(5-7-18)27(35)36-2/h4-7,14-16,19H,3,8-13H2,1-2H3,(H,29,34)
InChIKeyANLRVMHOCAPZDD-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.66
Rot. Bonds6

About methyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate

methyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate (PubChem CID 46861188) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is methyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate
PubChem CID46861188
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Namemethyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate
SMILESCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(C(=O)OC)cc2)cn3C2CC2)CC1
InChIInChI=1S/C27H29FN4O4/c1-3-30-10-12-31(13-11-30)24-15-23-20(14-22(24)28)25(33)21(16-32(23)19-8-9-19)26(34)29-18-6-4-17(5-7-18)27(35)36-2/h4-7,14-16,19H,3,8-13H2,1-2H3,(H,29,34)
InChIKeyANLRVMHOCAPZDD-UHFFFAOYSA-N
XLogP3.66
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-N-(3-ethylphenyl)-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide
CID 46861169
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-N-propan-2-ylquinoline-3-carboxamide
CID 46861228
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide
CID 176957523
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-N-[(2-fluorophenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 46861235
1-cyclopropyl-N-[2-(diethylamino)ethyl]-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide
CID 46861247
2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 56925433
(2-chlorophenyl)methyl 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
CID 46861147
7-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 165368111
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
CID 46861165
3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one
CID 175030306
ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 118588725

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate (CID 46861188) is methyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate is CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(C(=O)OC)cc2)cn3C2CC2)CC1.
What is the InChIKey of methyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate?
The InChIKey is ANLRVMHOCAPZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-3-30-10-12-31(13-11-30)24-15-23-20(14-22(24)28)25(33)21(16-32(23)19-8-9-19)26(34)29-18-6-4-17(5-7-18)27(35)36-2/h4-7,14-16,19H,3,8-13H2,1-2H3,(H,29,34).
What are the key properties of methyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate?
methyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate has a molecular weight of 492.55 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate is sourced from PubChem (CID 46861188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).