2-[(2S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidine-1-carbonyl]-7-fluoro-1-benzofuran-3-one

C23H19F3N4O3 — CID 69308206

IUPAC2-[(2S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidine-1-carbonyl]-7-fluoro-1-benzofuran-3-one
SMILESO=C1c2cccc(F)c2OC1C(=O)N1CCCC[C@H]1CNc1cnc2cc(F)c(F)cc2n1
InChIInChI=1S/C23H19F3N4O3/c24-14-6-3-5-13-20(31)22(33-21(13)14)23(32)30-7-2-1-4-12(30)10-28-19-11-27-17-8-15(25)16(26)9-18(17)29-19/h3,5-6,8-9,11-12,22H,1-2,4,7,10H2,(H,28,29)/t12-,22?/m0/s1
InChIKeyGPCXFPUFCDRTQW-BJDAYTSDSA-N
MW456.42 g/mol
LogP3.48
Rot. Bonds4

About 2-[(2S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidine-1-carbonyl]-7-fluoro-1-benzofuran-3-one

2-[(2S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidine-1-carbonyl]-7-fluoro-1-benzofuran-3-one (PubChem CID 69308206) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 2-[(2S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidine-1-carbonyl]-7-fluoro-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(2S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidine-1-carbonyl]-7-fluoro-1-benzofuran-3-one
PubChem CID69308206
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name2-[(2S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidine-1-carbonyl]-7-fluoro-1-benzofuran-3-one
SMILESO=C1c2cccc(F)c2OC1C(=O)N1CCCC[C@H]1CNc1cnc2cc(F)c(F)cc2n1
InChIInChI=1S/C23H19F3N4O3/c24-14-6-3-5-13-20(31)22(33-21(13)14)23(32)30-7-2-1-4-12(30)10-28-19-11-27-17-8-15(25)16(26)9-18(17)29-19/h3,5-6,8-9,11-12,22H,1-2,4,7,10H2,(H,28,29)/t12-,22?/m0/s1
InChIKeyGPCXFPUFCDRTQW-BJDAYTSDSA-N
XLogP3.48
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidine-1-carbonyl]-7-fluoro-1-benzofuran-3-one?
The IUPAC name of 2-[(2S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidine-1-carbonyl]-7-fluoro-1-benzofuran-3-one (CID 69308206) is 2-[(2S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidine-1-carbonyl]-7-fluoro-1-benzofuran-3-one.
What is the SMILES notation for 2-[(2S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidine-1-carbonyl]-7-fluoro-1-benzofuran-3-one?
The canonical SMILES for 2-[(2S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidine-1-carbonyl]-7-fluoro-1-benzofuran-3-one is O=C1c2cccc(F)c2OC1C(=O)N1CCCC[C@H]1CNc1cnc2cc(F)c(F)cc2n1.
What is the InChIKey of 2-[(2S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidine-1-carbonyl]-7-fluoro-1-benzofuran-3-one?
The InChIKey is GPCXFPUFCDRTQW-BJDAYTSDSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c24-14-6-3-5-13-20(31)22(33-21(13)14)23(32)30-7-2-1-4-12(30)10-28-19-11-27-17-8-15(25)16(26)9-18(17)29-19/h3,5-6,8-9,11-12,22H,1-2,4,7,10H2,(H,28,29)/t12-,22?/m0/s1.
What are the key properties of 2-[(2S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidine-1-carbonyl]-7-fluoro-1-benzofuran-3-one?
2-[(2S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidine-1-carbonyl]-7-fluoro-1-benzofuran-3-one has a molecular weight of 456.42 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidine-1-carbonyl]-7-fluoro-1-benzofuran-3-one is sourced from PubChem (CID 69308206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).