3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one

C20H28F2N2O2 — CID 90058225

IUPAC3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one
SMILESCOc1ccc2c(c1)NC(=O)C(C(F)(F)CCCC[C@@H]1CCCC1C)N2
InChIInChI=1S/C20H28F2N2O2/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/h9-10,12-14,18,23H,3-8,11H2,1-2H3,(H,24,25)/t13?,14-,18?/m1/s1
InChIKeyRWWIKRDVXHABBG-TXKKKEFDSA-N
MW366.45 g/mol
LogP5.06
Rot. Bonds7

About 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one

3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 90058225) has the molecular formula C20H28F2N2O2 and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID90058225
Molecular FormulaC20H28F2N2O2
Molecular Weight366.45 g/mol
Exact Mass366.21
IUPAC Name3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one
SMILESCOc1ccc2c(c1)NC(=O)C(C(F)(F)CCCC[C@@H]1CCCC1C)N2
InChIInChI=1S/C20H28F2N2O2/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/h9-10,12-14,18,23H,3-8,11H2,1-2H3,(H,24,25)/t13?,14-,18?/m1/s1
InChIKeyRWWIKRDVXHABBG-TXKKKEFDSA-N
XLogP5.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.45
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one with MolForge

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Related Compounds

Quinoxalinone deriv. 6k
CID 5327801
Quinoxalinone deriv. 6l
CID 5327802
(3S)-N-[(2S)-1-(3-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 8028026
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 4786484
N-(3-methoxyphenyl)-2-(3-methylbutylamino)-2-phenylacetamide
CID 3477539
2-(cyclopentylamino)-N-(3-methoxyphenyl)-2-phenylacetamide
CID 4881159
2-[(4-Ethylcyclohexyl)formamido]-N-(3-methoxyphenyl)-3-methylbutanamide
CID 15987920
N-isobutyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
CID 16738632
N-cyclopropyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
CID 16738634
N-(2-methoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
CID 16738635
N-(2-fluoranylethyl)-8-(trifluoromethyloxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
CID 16738640
(3S)-N-{(2S)-1-[(3-methoxyphenyl)amino]-1-oxo-3-phenylpropan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 17577999

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one (CID 90058225) is 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one is COc1ccc2c(c1)NC(=O)C(C(F)(F)CCCC[C@@H]1CCCC1C)N2.
What is the InChIKey of 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is RWWIKRDVXHABBG-TXKKKEFDSA-N. The full InChI is InChI=1S/C20H28F2N2O2/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/h9-10,12-14,18,23H,3-8,11H2,1-2H3,(H,24,25)/t13?,14-,18?/m1/s1.
What are the key properties of 3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one?
3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 366.45 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 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-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 90058225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).