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

C19H19FN4O3 — CID 10044641

IUPACethyl 7-[1-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(C3(CN=[N+]=[N-])CC3)c(F)cc2c1=O
InChIInChI=1S/C19H19FN4O3/c1-2-27-18(26)13-9-24(11-3-4-11)16-8-14(15(20)7-12(16)17(13)25)19(5-6-19)10-22-23-21/h7-9,11H,2-6,10H2,1H3
InChIKeyXPGTUCOFOPDRDY-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.99
Rot. Bonds6

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

ethyl 7-[1-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 10044641) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is ethyl 7-[1-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[1-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID10044641
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Nameethyl 7-[1-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(C3(CN=[N+]=[N-])CC3)c(F)cc2c1=O
InChIInChI=1S/C19H19FN4O3/c1-2-27-18(26)13-9-24(11-3-4-11)16-8-14(15(20)7-12(16)17(13)25)19(5-6-19)10-22-23-21/h7-9,11H,2-6,10H2,1H3
InChIKeyXPGTUCOFOPDRDY-UHFFFAOYSA-N
XLogP3.99
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-[2-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 10044640
ethyl 7-(3-azidocyclopentyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 10022894
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
propyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 155405950
ethyl 7-[1-benzhydryloxycarbonyl-3-(methoxymethoxy)cyclopentyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 10100316
ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14515103
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
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 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-[1-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-[1-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 10044641) is ethyl 7-[1-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[1-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[1-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2cc(C3(CN=[N+]=[N-])CC3)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-[1-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is XPGTUCOFOPDRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3/c1-2-27-18(26)13-9-24(11-3-4-11)16-8-14(15(20)7-12(16)17(13)25)19(5-6-19)10-22-23-21/h7-9,11H,2-6,10H2,1H3.
What are the key properties of ethyl 7-[1-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 7-[1-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 370.38 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[1-(azidomethyl)cyclopropyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10044641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).