1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid

C20H17F2N3O4 — CID 5270917

IUPAC1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
SMILESNc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCOCC4)cc32)c(F)c1
InChIInChI=1S/C20H17F2N3O4/c21-14-7-11(23)1-2-16(14)25-10-13(20(27)28)19(26)12-8-15(22)18(9-17(12)25)24-3-5-29-6-4-24/h1-2,7-10H,3-6,23H2,(H,27,28)
InChIKeyDUSOUVINDDTSGZ-UHFFFAOYSA-N
MW401.37 g/mol
LogP2.39
Rot. Bonds3

About 1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid

1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid (PubChem CID 5270917) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is 1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
PubChem CID5270917
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
SMILESNc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCOCC4)cc32)c(F)c1
InChIInChI=1S/C20H17F2N3O4/c21-14-7-11(23)1-2-16(14)25-10-13(20(27)28)19(26)12-8-15(22)18(9-17(12)25)24-3-5-29-6-4-24/h1-2,7-10H,3-6,23H2,(H,27,28)
InChIKeyDUSOUVINDDTSGZ-UHFFFAOYSA-N
XLogP2.39
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 15712690
6-fluoro-1-(2-fluoro-4-piperazin-1-ylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 15712696
6,7-difluoro-1-(2-fluoro-4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 70457288
6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 5270922
1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid
CID 123575381
7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67597973
1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane
CID 67869365
7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70415530
1-(2,4-difluorophenyl)-6-fluoro-7-methyl-4-oxoquinoline-3-carboxylic acid
CID 5061933
1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 23878924
1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid
CID 71548630
7-(3-aminopyrrolidin-1-yl)-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylic acid
CID 18985302

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid (CID 5270917) is 1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid is Nc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCOCC4)cc32)c(F)c1.
What is the InChIKey of 1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DUSOUVINDDTSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c21-14-7-11(23)1-2-16(14)25-10-13(20(27)28)19(26)12-8-15(22)18(9-17(12)25)24-3-5-29-6-4-24/h1-2,7-10H,3-6,23H2,(H,27,28).
What are the key properties of 1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid?
1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 401.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5270917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).