3-[difluoro-[1-[3-[(1S)-2-methylcyclopentyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one

C22H28F2N2O2 — CID 90058321

IUPAC3-[difluoro-[1-[3-[(1S)-2-methylcyclopentyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(C(F)(F)C3(CCC[C@@H]4CCCC4C)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C22H28F2N2O2/c1-14-5-3-6-15(14)7-4-10-21(11-12-21)22(23,24)19-20(27)26-18-13-16(28-2)8-9-17(18)25-19/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,26,27)/t14?,15-/m0/s1
InChIKeyBSAGSPYKXMWRCV-LOACHALJSA-N
MW390.47 g/mol
LogP5.41
Rot. Bonds7

About 3-[difluoro-[1-[3-[(1S)-2-methylcyclopentyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one

3-[difluoro-[1-[3-[(1S)-2-methylcyclopentyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one (PubChem CID 90058321) has the molecular formula C22H28F2N2O2 and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[difluoro-[1-[3-[(1S)-2-methylcyclopentyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[difluoro-[1-[3-[(1S)-2-methylcyclopentyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one
PubChem CID90058321
Molecular FormulaC22H28F2N2O2
Molecular Weight390.47 g/mol
Exact Mass390.21
IUPAC Name3-[difluoro-[1-[3-[(1S)-2-methylcyclopentyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(C(F)(F)C3(CCC[C@@H]4CCCC4C)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C22H28F2N2O2/c1-14-5-3-6-15(14)7-4-10-21(11-12-21)22(23,24)19-20(27)26-18-13-16(28-2)8-9-17(18)25-19/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,26,27)/t14?,15-/m0/s1
InChIKeyBSAGSPYKXMWRCV-LOACHALJSA-N
XLogP5.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-[1-[3-[(1S)-2-methylcyclopentyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one?
The IUPAC name of 3-[difluoro-[1-[3-[(1S)-2-methylcyclopentyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one (CID 90058321) is 3-[difluoro-[1-[3-[(1S)-2-methylcyclopentyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[difluoro-[1-[3-[(1S)-2-methylcyclopentyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-[difluoro-[1-[3-[(1S)-2-methylcyclopentyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one is COc1ccc2nc(C(F)(F)C3(CCC[C@@H]4CCCC4C)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[difluoro-[1-[3-[(1S)-2-methylcyclopentyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one?
The InChIKey is BSAGSPYKXMWRCV-LOACHALJSA-N. The full InChI is InChI=1S/C22H28F2N2O2/c1-14-5-3-6-15(14)7-4-10-21(11-12-21)22(23,24)19-20(27)26-18-13-16(28-2)8-9-17(18)25-19/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,26,27)/t14?,15-/m0/s1.
What are the key properties of 3-[difluoro-[1-[3-[(1S)-2-methylcyclopentyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one?
3-[difluoro-[1-[3-[(1S)-2-methylcyclopentyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one has a molecular weight of 390.47 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-[1-[3-[(1S)-2-methylcyclopentyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one is sourced from PubChem (CID 90058321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).