ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate

C22H19ClFN3O5 — CID 10647617

IUPACethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)c([N+](=O)[O-])c(NCc3ccccc3)c2c1=O
InChIInChI=1S/C22H19ClFN3O5/c1-2-32-22(29)14-11-26(13-8-9-13)19-15(21(14)28)18(20(27(30)31)17(24)16(19)23)25-10-12-6-4-3-5-7-12/h3-7,11,13,25H,2,8-10H2,1H3
InChIKeyNNIIOZSEIAVHFK-UHFFFAOYSA-N
MW459.86 g/mol
LogP4.83
Rot. Bonds7

About ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate

ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 10647617) has the molecular formula C22H19ClFN3O5 and a molecular weight of 459.86 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate
PubChem CID10647617
Molecular FormulaC22H19ClFN3O5
Molecular Weight459.86 g/mol
Exact Mass459.10
IUPAC Nameethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)c([N+](=O)[O-])c(NCc3ccccc3)c2c1=O
InChIInChI=1S/C22H19ClFN3O5/c1-2-32-22(29)14-11-26(13-8-9-13)19-15(21(14)28)18(20(27(30)31)17(24)16(19)23)25-10-12-6-4-3-5-7-12/h3-7,11,13,25H,2,8-10H2,1H3
InChIKeyNNIIOZSEIAVHFK-UHFFFAOYSA-N
XLogP4.83
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.86
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

Ethyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 13885558
Ethyl-7-chloro-1-ethyl-6-fluoro-8-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 176490202
7-(2-Chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid
CID 66560999
7-(3-Chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid
CID 66561000
7-(4-Chloroanilino)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid
CID 76322714
Ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 10573860
Ethyl 5-(benzylamino)-1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 10623112
Ethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 10854598
Methyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate
CID 11210002
Ethyl 7-chloro-6-fluoro-8-nitro-4-oxo-1-phenylquinoline-3-carboxylate
CID 13733143
Ethyl 7-chloro-6-fluoro-4-hydroxy-8-nitro-3-quinolinecarboxylate
CID 13986842
Ethyl 8-Chloro-1-cyclopropyl-6,7-difluoro-1,4-dihydro-5-nitro-4-oxo-3-quinolinecarboxylate
CID 14896545

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate (CID 10647617) is ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)c([N+](=O)[O-])c(NCc3ccccc3)c2c1=O.
What is the InChIKey of ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate?
The InChIKey is NNIIOZSEIAVHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O5/c1-2-32-22(29)14-11-26(13-8-9-13)19-15(21(14)28)18(20(27(30)31)17(24)16(19)23)25-10-12-6-4-3-5-7-12/h3-7,11,13,25H,2,8-10H2,1H3.
What are the key properties of ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate?
ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 459.86 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10647617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).