5-[3-[3-(difluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine

C20H18F2N6O — CID 70798834

IUPAC5-[3-[3-(difluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3ccc4ncc(N5CCNC(C(F)F)C5)nc4c3)ccc2o1
InChIInChI=1S/C20H18F2N6O/c21-19(22)16-10-28(6-5-24-16)18-9-25-13-3-1-11(7-14(13)26-18)12-2-4-17-15(8-12)27-20(23)29-17/h1-4,7-9,16,19,24H,5-6,10H2,(H2,23,27)
InChIKeyBXKIBLTYAARWJG-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.06
Rot. Bonds3

About 5-[3-[3-(difluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine

5-[3-[3-(difluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine (PubChem CID 70798834) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is 5-[3-[3-(difluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[3-[3-(difluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
PubChem CID70798834
Molecular FormulaC20H18F2N6O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name5-[3-[3-(difluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3ccc4ncc(N5CCNC(C(F)F)C5)nc4c3)ccc2o1
InChIInChI=1S/C20H18F2N6O/c21-19(22)16-10-28(6-5-24-16)18-9-25-13-3-1-11(7-14(13)26-18)12-2-4-17-15(8-12)27-20(23)29-17/h1-4,7-9,16,19,24H,5-6,10H2,(H2,23,27)
InChIKeyBXKIBLTYAARWJG-UHFFFAOYSA-N
XLogP3.06
TPSA93.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(difluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[3-[3-(difluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine (CID 70798834) is 5-[3-[3-(difluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[3-[3-(difluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[3-[3-(difluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3ccc4ncc(N5CCNC(C(F)F)C5)nc4c3)ccc2o1.
What is the InChIKey of 5-[3-[3-(difluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The InChIKey is BXKIBLTYAARWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O/c21-19(22)16-10-28(6-5-24-16)18-9-25-13-3-1-11(7-14(13)26-18)12-2-4-17-15(8-12)27-20(23)29-17/h1-4,7-9,16,19,24H,5-6,10H2,(H2,23,27).
What are the key properties of 5-[3-[3-(difluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
5-[3-[3-(difluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine has a molecular weight of 396.40 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(difluoromethyl)piperazin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 70798834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).