2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide

C28H27F2N5O — CID 22588034

IUPAC2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide
SMILESCN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIInChI=1S/C28H27F2N5O/c1-34-14-16-35(17-15-34)13-12-31-28(36)21-6-11-24-25(18-21)33-27(20-4-9-23(30)10-5-20)26(32-24)19-2-7-22(29)8-3-19/h2-11,18H,12-17H2,1H3,(H,31,36)
InChIKeyKOMRTHWJNSSNLB-UHFFFAOYSA-N
MW487.55 g/mol
LogP4.22
Rot. Bonds6

About 2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide

2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide (PubChem CID 22588034) has the molecular formula C28H27F2N5O and a molecular weight of 487.55 g/mol. Its IUPAC name is 2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide
PubChem CID22588034
Molecular FormulaC28H27F2N5O
Molecular Weight487.55 g/mol
Exact Mass487.22
IUPAC Name2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide
SMILESCN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIInChI=1S/C28H27F2N5O/c1-34-14-16-35(17-15-34)13-12-31-28(36)21-6-11-24-25(18-21)33-27(20-4-9-23(30)10-5-20)26(32-24)19-2-7-22(29)8-3-19/h2-11,18H,12-17H2,1H3,(H,31,36)
InChIKeyKOMRTHWJNSSNLB-UHFFFAOYSA-N
XLogP4.22
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide?
The IUPAC name of 2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide (CID 22588034) is 2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide?
The canonical SMILES for 2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide is CN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)CC1.
What is the InChIKey of 2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide?
The InChIKey is KOMRTHWJNSSNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O/c1-34-14-16-35(17-15-34)13-12-31-28(36)21-6-11-24-25(18-21)33-27(20-4-9-23(30)10-5-20)26(32-24)19-2-7-22(29)8-3-19/h2-11,18H,12-17H2,1H3,(H,31,36).
What are the key properties of 2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide?
2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide has a molecular weight of 487.55 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 22588034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).