ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

C22H21FN2O3 — CID 14515103

IUPACethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(-c3ccc(CN)cc3)c(F)cc2c1=O
InChIInChI=1S/C22H21FN2O3/c1-2-28-22(27)18-12-25(15-7-8-15)20-10-16(19(23)9-17(20)21(18)26)14-5-3-13(11-24)4-6-14/h3-6,9-10,12,15H,2,7-8,11,24H2,1H3
InChIKeyHHKSVONBVPXXCB-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.78
Rot. Bonds5

About ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 14515103) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID14515103
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Nameethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(-c3ccc(CN)cc3)c(F)cc2c1=O
InChIInChI=1S/C22H21FN2O3/c1-2-28-22(27)18-12-25(15-7-8-15)20-10-16(19(23)9-17(20)21(18)26)14-5-3-13(11-24)4-6-14/h3-6,9-10,12,15H,2,7-8,11,24H2,1H3
InChIKeyHHKSVONBVPXXCB-UHFFFAOYSA-N
XLogP3.78
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-cyclopropyl-6-fluoro-7-(3-hydroxyprop-1-en-2-yl)-4-oxoquinoline-3-carboxylate
CID 11724246
ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate
CID 10065267
ethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 171828825
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14422910
ethyl 6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylate
CID 166439322
propyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 155405950
7-[2-(aminomethyl)-6-methyl-4-pyridinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15030325
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
2-ethoxyethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 154631855
ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 118588725
ethyl 7-[2-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 10044640
ethyl 6-amino-1-cyclopropyl-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylate
CID 10337378

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 14515103) is ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2cc(-c3ccc(CN)cc3)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is HHKSVONBVPXXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-2-28-22(27)18-12-25(15-7-8-15)20-10-16(19(23)9-17(20)21(18)26)14-5-3-13(11-24)4-6-14/h3-6,9-10,12,15H,2,7-8,11,24H2,1H3.
What are the key properties of ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 14515103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).