3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate

C42H45F2N5O9 — CID 157092334

IUPAC3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1nc2cc(C(=O)N3CC[C@@H](c4ccccc4)C3)c(F)cc2[nH]c1=O.CCOC(=O)CCCCc1nc2cc(C(=O)O)c(F)cc2[nH]c1=O
InChIInChI=1S/C26H28FN3O4.C16H17FN2O5/c1-2-34-24(31)11-7-6-10-21-25(32)29-23-15-20(27)19(14-22(23)28-21)26(33)30-13-12-18(16-30)17-8-4-3-5-9-17;1-2-24-14(20)6-4-3-5-11-15(21)19-13-8-10(17)9(16(22)23)7-12(13)18-11/h3-5,8-9,14-15,18H,2,6-7,10-13,16H2,1H3,(H,29,32);7-8H,2-6H2,1H3,(H,19,21)(H,22,23)/t18-;/m1./s1
InChIKeyAEUOQDXDSADWJA-GMUIIQOCSA-N
MW801.84 g/mol
LogP6.00
Rot. Bonds15

About 3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate

3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate (PubChem CID 157092334) has the molecular formula C42H45F2N5O9 and a molecular weight of 801.84 g/mol. Its IUPAC name is 3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate.

Molecular Properties

Compound Name3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate
PubChem CID157092334
Molecular FormulaC42H45F2N5O9
Molecular Weight801.84 g/mol
Exact Mass801.32
IUPAC Name3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1nc2cc(C(=O)N3CC[C@@H](c4ccccc4)C3)c(F)cc2[nH]c1=O.CCOC(=O)CCCCc1nc2cc(C(=O)O)c(F)cc2[nH]c1=O
InChIInChI=1S/C26H28FN3O4.C16H17FN2O5/c1-2-34-24(31)11-7-6-10-21-25(32)29-23-15-20(27)19(14-22(23)28-21)26(33)30-13-12-18(16-30)17-8-4-3-5-9-17;1-2-24-14(20)6-4-3-5-11-15(21)19-13-8-10(17)9(16(22)23)7-12(13)18-11/h3-5,8-9,14-15,18H,2,6-7,10-13,16H2,1H3,(H,29,32);7-8H,2-6H2,1H3,(H,19,21)(H,22,23)/t18-;/m1./s1
InChIKeyAEUOQDXDSADWJA-GMUIIQOCSA-N
XLogP6.00
TPSA201.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.84
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate
CID 157259561
ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate
CID 158843937
ethyl 4-oxo-4-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
CID 51895095
(2-fluoro-4-methylphenyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 79783331
ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate
CID 111723371
3-[3-(4-chlorophenyl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 57329601
3-(3-methoxyquinoxalin-2-yl)-1-[(3S)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 92625835
3-[3-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
CID 57329512
(2-fluoro-5-methylphenyl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 138002342
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1H-quinoxalin-2-one
CID 23474428
3,4-dimethyl-5-(3-phenylpyrrolidine-1-carbonyl)-1H-pyridazin-6-one
CID 154857691
(3-methyl-2H-pyrazolo[4,3-c]pyridin-6-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 154872040

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate?
The IUPAC name of 3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate (CID 157092334) is 3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate.
What is the SMILES notation for 3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate?
The canonical SMILES for 3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate is CCOC(=O)CCCCc1nc2cc(C(=O)N3CC[C@@H](c4ccccc4)C3)c(F)cc2[nH]c1=O.CCOC(=O)CCCCc1nc2cc(C(=O)O)c(F)cc2[nH]c1=O.
What is the InChIKey of 3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate?
The InChIKey is AEUOQDXDSADWJA-GMUIIQOCSA-N. The full InChI is InChI=1S/C26H28FN3O4.C16H17FN2O5/c1-2-34-24(31)11-7-6-10-21-25(32)29-23-15-20(27)19(14-22(23)28-21)26(33)30-13-12-18(16-30)17-8-4-3-5-9-17;1-2-24-14(20)6-4-3-5-11-15(21)19-13-8-10(17)9(16(22)23)7-12(13)18-11/h3-5,8-9,14-15,18H,2,6-7,10-13,16H2,1H3,(H,29,32);7-8H,2-6H2,1H3,(H,19,21)(H,22,23)/t18-;/m1./s1.
What are the key properties of 3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate?
3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate has a molecular weight of 801.84 g/mol, XLogP of 6.00, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxy-5-oxopentyl)-7-fluoro-2-oxo-1H-quinoxaline-6-carboxylic acid;ethyl 5-[6-fluoro-3-oxo-7-[(3S)-3-phenylpyrrolidine-1-carbonyl]-4H-quinoxalin-2-yl]pentanoate is sourced from PubChem (CID 157092334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).