2-fluoro-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]benzamide

C30H25FN6O — CID 67035752

IUPAC2-fluoro-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2ccc3ncc(N4CCN(c5ccncc5)CC4)nc3c2)cc1)c1ccccc1F
InChIInChI=1S/C30H25FN6O/c31-26-4-2-1-3-25(26)30(38)34-23-8-5-21(6-9-23)22-7-10-27-28(19-22)35-29(20-33-27)37-17-15-36(16-18-37)24-11-13-32-14-12-24/h1-14,19-20H,15-18H2,(H,34,38)
InChIKeyDUJLDZGULJWILL-UHFFFAOYSA-N
MW504.57 g/mol
LogP5.41
Rot. Bonds5

About 2-fluoro-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]benzamide

2-fluoro-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]benzamide (PubChem CID 67035752) has the molecular formula C30H25FN6O and a molecular weight of 504.57 g/mol. Its IUPAC name is 2-fluoro-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]benzamide
PubChem CID67035752
Molecular FormulaC30H25FN6O
Molecular Weight504.57 g/mol
Exact Mass504.21
IUPAC Name2-fluoro-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2ccc3ncc(N4CCN(c5ccncc5)CC4)nc3c2)cc1)c1ccccc1F
InChIInChI=1S/C30H25FN6O/c31-26-4-2-1-3-25(26)30(38)34-23-8-5-21(6-9-23)22-7-10-27-28(19-22)35-29(20-33-27)37-17-15-36(16-18-37)24-11-13-32-14-12-24/h1-14,19-20H,15-18H2,(H,34,38)
InChIKeyDUJLDZGULJWILL-UHFFFAOYSA-N
XLogP5.41
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]benzamide (CID 67035752) is 2-fluoro-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]benzamide is O=C(Nc1ccc(-c2ccc3ncc(N4CCN(c5ccncc5)CC4)nc3c2)cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]benzamide?
The InChIKey is DUJLDZGULJWILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O/c31-26-4-2-1-3-25(26)30(38)34-23-8-5-21(6-9-23)22-7-10-27-28(19-22)35-29(20-33-27)37-17-15-36(16-18-37)24-11-13-32-14-12-24/h1-14,19-20H,15-18H2,(H,34,38).
What are the key properties of 2-fluoro-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]benzamide?
2-fluoro-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]benzamide has a molecular weight of 504.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]benzamide is sourced from PubChem (CID 67035752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).