6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide

C25H28FN5O3 — CID 23533306

IUPAC6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide
SMILESCN1CCN(c2cc(F)cc3c(=O)cc(C(=O)Nc4ccc(N5CCOCC5)cc4)[nH]c23)CC1
InChIInChI=1S/C25H28FN5O3/c1-29-6-8-31(9-7-29)22-15-17(26)14-20-23(32)16-21(28-24(20)22)25(33)27-18-2-4-19(5-3-18)30-10-12-34-13-11-30/h2-5,14-16H,6-13H2,1H3,(H,27,33)(H,28,32)
InChIKeyDCLJCEMLLBKMNJ-UHFFFAOYSA-N
MW465.53 g/mol
LogP2.51
Rot. Bonds4

About 6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide

6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide (PubChem CID 23533306) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide
PubChem CID23533306
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide
SMILESCN1CCN(c2cc(F)cc3c(=O)cc(C(=O)Nc4ccc(N5CCOCC5)cc4)[nH]c23)CC1
InChIInChI=1S/C25H28FN5O3/c1-29-6-8-31(9-7-29)22-15-17(26)14-20-23(32)16-21(28-24(20)22)25(33)27-18-2-4-19(5-3-18)30-10-12-34-13-11-30/h2-5,14-16H,6-13H2,1H3,(H,27,33)(H,28,32)
InChIKeyDCLJCEMLLBKMNJ-UHFFFAOYSA-N
XLogP2.51
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide?
The IUPAC name of 6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide (CID 23533306) is 6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide.
What is the SMILES notation for 6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide?
The canonical SMILES for 6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide is CN1CCN(c2cc(F)cc3c(=O)cc(C(=O)Nc4ccc(N5CCOCC5)cc4)[nH]c23)CC1.
What is the InChIKey of 6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide?
The InChIKey is DCLJCEMLLBKMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-29-6-8-31(9-7-29)22-15-17(26)14-20-23(32)16-21(28-24(20)22)25(33)27-18-2-4-19(5-3-18)30-10-12-34-13-11-30/h2-5,14-16H,6-13H2,1H3,(H,27,33)(H,28,32).
What are the key properties of 6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide?
6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide is sourced from PubChem (CID 23533306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).