2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine

C16H18ClF2N5O2 — CID 89493297

IUPAC2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine
SMILESCN1CCN(CCNc2c([N+](=O)[O-])c(Cl)nc3cc(F)cc(F)c23)CC1
InChIInChI=1S/C16H18ClF2N5O2/c1-22-4-6-23(7-5-22)3-2-20-14-13-11(19)8-10(18)9-12(13)21-16(17)15(14)24(25)26/h8-9H,2-7H2,1H3,(H,20,21)
InChIKeyCGHPLWUMJGRDEP-UHFFFAOYSA-N
MW385.80 g/mol
LogP2.73
Rot. Bonds5

About 2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine

2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine (PubChem CID 89493297) has the molecular formula C16H18ClF2N5O2 and a molecular weight of 385.80 g/mol. Its IUPAC name is 2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine
PubChem CID89493297
Molecular FormulaC16H18ClF2N5O2
Molecular Weight385.80 g/mol
Exact Mass385.11
IUPAC Name2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine
SMILESCN1CCN(CCNc2c([N+](=O)[O-])c(Cl)nc3cc(F)cc(F)c23)CC1
InChIInChI=1S/C16H18ClF2N5O2/c1-22-4-6-23(7-5-22)3-2-20-14-13-11(19)8-10(18)9-12(13)21-16(17)15(14)24(25)26/h8-9H,2-7H2,1H3,(H,20,21)
InChIKeyCGHPLWUMJGRDEP-UHFFFAOYSA-N
XLogP2.73
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine 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 2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine?
The IUPAC name of 2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine (CID 89493297) is 2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine?
The canonical SMILES for 2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine is CN1CCN(CCNc2c([N+](=O)[O-])c(Cl)nc3cc(F)cc(F)c23)CC1.
What is the InChIKey of 2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine?
The InChIKey is CGHPLWUMJGRDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2N5O2/c1-22-4-6-23(7-5-22)3-2-20-14-13-11(19)8-10(18)9-12(13)21-16(17)15(14)24(25)26/h8-9H,2-7H2,1H3,(H,20,21).
What are the key properties of 2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine?
2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine has a molecular weight of 385.80 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,7-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 89493297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).