3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one

C20H26F2N2O2 — CID 122576158

IUPAC3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)NC(=O)C1(C(CCCC3CCCC3)C1(F)F)N2C
InChIInChI=1S/C20H26F2N2O2/c1-24-16-11-10-14(26-2)12-15(16)23-18(25)19(24)17(20(19,21)22)9-5-8-13-6-3-4-7-13/h10-13,17H,3-9H2,1-2H3,(H,23,25)
InChIKeyVRBVHTXSMAYNNH-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.45
Rot. Bonds5

About 3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one

3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one (PubChem CID 122576158) has the molecular formula C20H26F2N2O2 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one.

Molecular Properties

Compound Name3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one
PubChem CID122576158
Molecular FormulaC20H26F2N2O2
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)NC(=O)C1(C(CCCC3CCCC3)C1(F)F)N2C
InChIInChI=1S/C20H26F2N2O2/c1-24-16-11-10-14(26-2)12-15(16)23-18(25)19(24)17(20(19,21)22)9-5-8-13-6-3-4-7-13/h10-13,17H,3-9H2,1-2H3,(H,23,25)
InChIKeyVRBVHTXSMAYNNH-UHFFFAOYSA-N
XLogP4.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one with MolForge

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Related Compounds

Quinoxalinone deriv. 6k
CID 5327801
Quinoxalinone deriv. 6l
CID 5327802
2-[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-(3-fluoro-5-methoxyphenyl)acetamide
CID 126736753
2-cyclohexyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 25162477
2-cyclopentyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 25162812
3-(Trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 45271531
4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide
CID 25163607
1-(3-cyclopentylpropanoyl)-N-(3-methoxyphenyl)-2-methylazetidine-2-carboxamide
CID 49790737
CID 46027527
CID 46027527
3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one
CID 50916140
(2S)-2-amino-3-cyclohexyl-N-[(2S)-1-[3-(trifluoromethoxy)anilino]propan-2-yl]propanamide
CID 69194385
2-methyl-N-[2-piperidin-1-yl-4-(trifluoromethoxy)phenyl]propanamide
CID 69711016

Frequently Asked Questions

What is the IUPAC name of 3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one?
The IUPAC name of 3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one (CID 122576158) is 3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one.
What is the SMILES notation for 3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one?
The canonical SMILES for 3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one is COc1ccc2c(c1)NC(=O)C1(C(CCCC3CCCC3)C1(F)F)N2C.
What is the InChIKey of 3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one?
The InChIKey is VRBVHTXSMAYNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O2/c1-24-16-11-10-14(26-2)12-15(16)23-18(25)19(24)17(20(19,21)22)9-5-8-13-6-3-4-7-13/h10-13,17H,3-9H2,1-2H3,(H,23,25).
What are the key properties of 3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one?
3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one has a molecular weight of 364.44 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(3-cyclopentylpropyl)-1',1'-difluoro-7-methoxy-4-methylspiro[1H-quinoxaline-3,2'-cyclopropane]-2-one is sourced from PubChem (CID 122576158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).