ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate

C22H20ClFN2O3 — CID 10573860

IUPACethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)cc(NCc3ccccc3)c2c1=O
InChIInChI=1S/C22H20ClFN2O3/c1-2-29-22(28)15-12-26(14-8-9-14)20-18(21(15)27)17(10-16(24)19(20)23)25-11-13-6-4-3-5-7-13/h3-7,10,12,14,25H,2,8-9,11H2,1H3
InChIKeyVBJXAXCGEMNBTL-UHFFFAOYSA-N
MW414.86 g/mol
LogP4.92
Rot. Bonds6

About ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate

ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 10573860) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID10573860
Molecular FormulaC22H20ClFN2O3
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC Nameethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)cc(NCc3ccccc3)c2c1=O
InChIInChI=1S/C22H20ClFN2O3/c1-2-29-22(28)15-12-26(14-8-9-14)20-18(21(15)27)17(10-16(24)19(20)23)25-11-13-6-4-3-5-7-13/h3-7,10,12,14,25H,2,8-9,11H2,1H3
InChIKeyVBJXAXCGEMNBTL-UHFFFAOYSA-N
XLogP4.92
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate (CID 10573860) is ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)cc(NCc3ccccc3)c2c1=O.
What is the InChIKey of ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is VBJXAXCGEMNBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c1-2-29-22(28)15-12-26(14-8-9-14)20-18(21(15)27)17(10-16(24)19(20)23)25-11-13-6-4-3-5-7-13/h3-7,10,12,14,25H,2,8-9,11H2,1H3.
What are the key properties of ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 414.86 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10573860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).