1-(4-aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid

C20H17F2N3O4 — CID 23188313

IUPAC1-(4-aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid
SMILESNc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(C4CNCCO4)c(F)c32)cc1
InChIInChI=1S/C20H17F2N3O4/c21-14-7-12-18(17(22)16(14)15-8-24-5-6-29-15)25(9-13(19(12)26)20(27)28)11-3-1-10(23)2-4-11/h1-4,7,9,15,24H,5-6,8,23H2,(H,27,28)
InChIKeyYOKWWKQJENZLRX-UHFFFAOYSA-N
MW401.37 g/mol
LogP2.21
Rot. Bonds3

About 1-(4-aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid

1-(4-aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid (PubChem CID 23188313) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is 1-(4-aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid
PubChem CID23188313
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name1-(4-aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid
SMILESNc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(C4CNCCO4)c(F)c32)cc1
InChIInChI=1S/C20H17F2N3O4/c21-14-7-12-18(17(22)16(14)15-8-24-5-6-29-15)25(9-13(19(12)26)20(27)28)11-3-1-10(23)2-4-11/h1-4,7,9,15,24H,5-6,8,23H2,(H,27,28)
InChIKeyYOKWWKQJENZLRX-UHFFFAOYSA-N
XLogP2.21
TPSA106.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(4-aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid (CID 23188313) is 1-(4-aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(4-aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(4-aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid is Nc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(C4CNCCO4)c(F)c32)cc1.
What is the InChIKey of 1-(4-aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YOKWWKQJENZLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c21-14-7-12-18(17(22)16(14)15-8-24-5-6-29-15)25(9-13(19(12)26)20(27)28)11-3-1-10(23)2-4-11/h1-4,7,9,15,24H,5-6,8,23H2,(H,27,28).
What are the key properties of 1-(4-aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid?
1-(4-aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 401.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-6,8-difluoro-7-morpholin-2-yl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23188313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).