3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one

C20H26F2N2O2 — CID 90058135

IUPAC3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(C(F)(F)CCCC[C@@H]3CCCC3C)c(=O)[nH]c2c1
InChIInChI=1S/C20H26F2N2O2/c1-13-6-5-8-14(13)7-3-4-11-20(21,22)18-19(25)24-17-12-15(26-2)9-10-16(17)23-18/h9-10,12-14H,3-8,11H2,1-2H3,(H,24,25)/t13?,14-/m1/s1
InChIKeyBWFNDOADRXRDKT-ARLHGKGLSA-N
MW364.44 g/mol
LogP5.02
Rot. Bonds7

About 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one

3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one (PubChem CID 90058135) has the molecular formula C20H26F2N2O2 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one
PubChem CID90058135
Molecular FormulaC20H26F2N2O2
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(C(F)(F)CCCC[C@@H]3CCCC3C)c(=O)[nH]c2c1
InChIInChI=1S/C20H26F2N2O2/c1-13-6-5-8-14(13)7-3-4-11-20(21,22)18-19(25)24-17-12-15(26-2)9-10-16(17)23-18/h9-10,12-14H,3-8,11H2,1-2H3,(H,24,25)/t13?,14-/m1/s1
InChIKeyBWFNDOADRXRDKT-ARLHGKGLSA-N
XLogP5.02
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
The IUPAC name of 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one (CID 90058135) is 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one is COc1ccc2nc(C(F)(F)CCCC[C@@H]3CCCC3C)c(=O)[nH]c2c1.
What is the InChIKey of 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
The InChIKey is BWFNDOADRXRDKT-ARLHGKGLSA-N. The full InChI is InChI=1S/C20H26F2N2O2/c1-13-6-5-8-14(13)7-3-4-11-20(21,22)18-19(25)24-17-12-15(26-2)9-10-16(17)23-18/h9-10,12-14H,3-8,11H2,1-2H3,(H,24,25)/t13?,14-/m1/s1.
What are the key properties of 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one has a molecular weight of 364.44 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one is sourced from PubChem (CID 90058135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).