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

C18H22F2N2O2 — CID 90058126

IUPAC3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(C(F)(F)CCCC[C@@H]3CC3C)c(=O)[nH]c2c1
InChIInChI=1S/C18H22F2N2O2/c1-11-9-12(11)5-3-4-8-18(19,20)16-17(23)22-15-10-13(24-2)6-7-14(15)21-16/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,22,23)/t11?,12-/m1/s1
InChIKeyDEFVNLVSUZHEQF-PIJUOVFKSA-N
MW336.38 g/mol
LogP4.24
Rot. Bonds7

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

3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one (PubChem CID 90058126) has the molecular formula C18H22F2N2O2 and a molecular weight of 336.38 g/mol. Its IUPAC name is 3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one
PubChem CID90058126
Molecular FormulaC18H22F2N2O2
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(C(F)(F)CCCC[C@@H]3CC3C)c(=O)[nH]c2c1
InChIInChI=1S/C18H22F2N2O2/c1-11-9-12(11)5-3-4-8-18(19,20)16-17(23)22-15-10-13(24-2)6-7-14(15)21-16/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,22,23)/t11?,12-/m1/s1
InChIKeyDEFVNLVSUZHEQF-PIJUOVFKSA-N
XLogP4.24
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 54.24
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-methylcyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
The IUPAC name of 3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one (CID 90058126) is 3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one is COc1ccc2nc(C(F)(F)CCCC[C@@H]3CC3C)c(=O)[nH]c2c1.
What is the InChIKey of 3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
The InChIKey is DEFVNLVSUZHEQF-PIJUOVFKSA-N. The full InChI is InChI=1S/C18H22F2N2O2/c1-11-9-12(11)5-3-4-8-18(19,20)16-17(23)22-15-10-13(24-2)6-7-14(15)21-16/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,22,23)/t11?,12-/m1/s1.
What are the key properties of 3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one has a molecular weight of 336.38 g/mol, XLogP of 4.24, 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-methylcyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one is sourced from PubChem (CID 90058126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).