8-[1-(3,5-difluorophenoxy)ethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-N,N-dimethylquinoxaline-6-carboxamide

C72H69F6N9O9 — CID 158127412

IUPAC8-[1-(3,5-difluorophenoxy)ethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-N,N-dimethylquinoxaline-6-carboxamide
SMILESCC(Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2ncc(C3=CCOCC3)nc12.CC(Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2ncc(C3=CCOCC3)nc12.CC(Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2ncc(C3=CCOCC3)nc12
InChIInChI=1S/3C24H23F2N3O3/c3*1-14(32-19-11-17(25)10-18(26)12-19)20-8-16(24(30)29(2)3)9-21-23(20)28-22(13-27-21)15-4-6-31-7-5-15/h3*4,8-14H,5-7H2,1-3H3
InChIKeyFSIVFIXMFSYKJG-UHFFFAOYSA-N
MW1318.39 g/mol
LogP13.66
Rot. Bonds15

About 8-[1-(3,5-difluorophenoxy)ethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-N,N-dimethylquinoxaline-6-carboxamide

8-[1-(3,5-difluorophenoxy)ethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-N,N-dimethylquinoxaline-6-carboxamide (PubChem CID 158127412) has the molecular formula C72H69F6N9O9 and a molecular weight of 1318.39 g/mol. Its IUPAC name is 8-[1-(3,5-difluorophenoxy)ethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-N,N-dimethylquinoxaline-6-carboxamide.

Molecular Properties

Compound Name8-[1-(3,5-difluorophenoxy)ethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-N,N-dimethylquinoxaline-6-carboxamide
PubChem CID158127412
Molecular FormulaC72H69F6N9O9
Molecular Weight1318.39 g/mol
Exact Mass1317.51
IUPAC Name8-[1-(3,5-difluorophenoxy)ethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-N,N-dimethylquinoxaline-6-carboxamide
SMILESCC(Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2ncc(C3=CCOCC3)nc12.CC(Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2ncc(C3=CCOCC3)nc12.CC(Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2ncc(C3=CCOCC3)nc12
InChIInChI=1S/3C24H23F2N3O3/c3*1-14(32-19-11-17(25)10-18(26)12-19)20-8-16(24(30)29(2)3)9-21-23(20)28-22(13-27-21)15-4-6-31-7-5-15/h3*4,8-14H,5-7H2,1-3H3
InChIKeyFSIVFIXMFSYKJG-UHFFFAOYSA-N
XLogP13.66
TPSA193.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.39
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(3,5-difluorophenoxy)ethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-N,N-dimethylquinoxaline-6-carboxamide?
The IUPAC name of 8-[1-(3,5-difluorophenoxy)ethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-N,N-dimethylquinoxaline-6-carboxamide (CID 158127412) is 8-[1-(3,5-difluorophenoxy)ethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-N,N-dimethylquinoxaline-6-carboxamide.
What is the SMILES notation for 8-[1-(3,5-difluorophenoxy)ethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-N,N-dimethylquinoxaline-6-carboxamide?
The canonical SMILES for 8-[1-(3,5-difluorophenoxy)ethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-N,N-dimethylquinoxaline-6-carboxamide is CC(Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2ncc(C3=CCOCC3)nc12.CC(Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2ncc(C3=CCOCC3)nc12.CC(Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2ncc(C3=CCOCC3)nc12.
What is the InChIKey of 8-[1-(3,5-difluorophenoxy)ethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-N,N-dimethylquinoxaline-6-carboxamide?
The InChIKey is FSIVFIXMFSYKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H23F2N3O3/c3*1-14(32-19-11-17(25)10-18(26)12-19)20-8-16(24(30)29(2)3)9-21-23(20)28-22(13-27-21)15-4-6-31-7-5-15/h3*4,8-14H,5-7H2,1-3H3.
What are the key properties of 8-[1-(3,5-difluorophenoxy)ethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-N,N-dimethylquinoxaline-6-carboxamide?
8-[1-(3,5-difluorophenoxy)ethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-N,N-dimethylquinoxaline-6-carboxamide has a molecular weight of 1318.39 g/mol, XLogP of 13.66, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(3,5-difluorophenoxy)ethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-N,N-dimethylquinoxaline-6-carboxamide is sourced from PubChem (CID 158127412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).