3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide

C21H20F2N4O — CID 177101518

IUPAC3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nc2ccccc2nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C21H20F2N4O/c22-21(23)11-6-13-27(14-12-21)19-18(20(28)24-15-7-2-1-3-8-15)25-16-9-4-5-10-17(16)26-19/h1-5,7-10H,6,11-14H2,(H,24,28)
InChIKeyRLRIVBRXCZDBAI-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.51
Rot. Bonds3

About 3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide

3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide (PubChem CID 177101518) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is 3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide.

Molecular Properties

Compound Name3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide
PubChem CID177101518
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nc2ccccc2nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C21H20F2N4O/c22-21(23)11-6-13-27(14-12-21)19-18(20(28)24-15-7-2-1-3-8-15)25-16-9-4-5-10-17(16)26-19/h1-5,7-10H,6,11-14H2,(H,24,28)
InChIKeyRLRIVBRXCZDBAI-UHFFFAOYSA-N
XLogP4.51
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide?
The IUPAC name of 3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide (CID 177101518) is 3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide.
What is the SMILES notation for 3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide?
The canonical SMILES for 3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide is O=C(Nc1ccccc1)c1nc2ccccc2nc1N1CCCC(F)(F)CC1.
What is the InChIKey of 3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide?
The InChIKey is RLRIVBRXCZDBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c22-21(23)11-6-13-27(14-12-21)19-18(20(28)24-15-7-2-1-3-8-15)25-16-9-4-5-10-17(16)26-19/h1-5,7-10H,6,11-14H2,(H,24,28).
What are the key properties of 3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide?
3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide has a molecular weight of 382.41 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoroazepan-1-yl)-N-phenylquinoxaline-2-carboxamide is sourced from PubChem (CID 177101518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).