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

C19H24F2N2O — CID 122576122

IUPAC3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-1H-quinoxalin-2-one
SMILESCC1CCC[C@H]1CCCCC(F)(F)c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C19H24F2N2O/c1-13-7-6-9-14(13)8-4-5-12-19(20,21)17-18(24)23-16-11-3-2-10-15(16)22-17/h2-3,10-11,13-14H,4-9,12H2,1H3,(H,23,24)/t13?,14-/m1/s1
InChIKeyBQRREPFHIWSSSN-ARLHGKGLSA-N
MW334.41 g/mol
LogP5.01
Rot. Bonds6

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

3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-1H-quinoxalin-2-one (PubChem CID 122576122) has the molecular formula C19H24F2N2O and a molecular weight of 334.41 g/mol. Its IUPAC name is 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-1H-quinoxalin-2-one
PubChem CID122576122
Molecular FormulaC19H24F2N2O
Molecular Weight334.41 g/mol
Exact Mass334.19
IUPAC Name3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-1H-quinoxalin-2-one
SMILESCC1CCC[C@H]1CCCCC(F)(F)c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C19H24F2N2O/c1-13-7-6-9-14(13)8-4-5-12-19(20,21)17-18(24)23-16-11-3-2-10-15(16)22-17/h2-3,10-11,13-14H,4-9,12H2,1H3,(H,23,24)/t13?,14-/m1/s1
InChIKeyBQRREPFHIWSSSN-ARLHGKGLSA-N
XLogP5.01
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.41
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-1H-quinoxalin-2-one?
The IUPAC name of 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-1H-quinoxalin-2-one (CID 122576122) is 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-1H-quinoxalin-2-one is CC1CCC[C@H]1CCCCC(F)(F)c1nc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-1H-quinoxalin-2-one?
The InChIKey is BQRREPFHIWSSSN-ARLHGKGLSA-N. The full InChI is InChI=1S/C19H24F2N2O/c1-13-7-6-9-14(13)8-4-5-12-19(20,21)17-18(24)23-16-11-3-2-10-15(16)22-17/h2-3,10-11,13-14H,4-9,12H2,1H3,(H,23,24)/t13?,14-/m1/s1.
What are the key properties of 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-1H-quinoxalin-2-one?
3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-1H-quinoxalin-2-one has a molecular weight of 334.41 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 122576122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).