11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C32H29Cl2FN6O8 — CID 3626536

IUPAC11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5(Cl)C(=O)N(C)C(=O)C5(Cl)C(c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C32H29Cl2FN6O8/c1-37-20-13-24(49-4)23(48-3)12-19(20)36-18(26(37)43)8-9-39-29(46)40-10-7-16-21(41(40)30(39)47)14-31(33)27(44)38(2)28(45)32(31,34)25(16)15-5-6-22(42)17(35)11-15/h5-7,11-13,21,25,42H,8-10,14H2,1-4H3
InChIKeyRARUTFAVQKDJCA-UHFFFAOYSA-N
MW715.52 g/mol
LogP1.79
Rot. Bonds6

About 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 3626536) has the molecular formula C32H29Cl2FN6O8 and a molecular weight of 715.52 g/mol. Its IUPAC name is 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID3626536
Molecular FormulaC32H29Cl2FN6O8
Molecular Weight715.52 g/mol
Exact Mass714.14
IUPAC Name11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5(Cl)C(=O)N(C)C(=O)C5(Cl)C(c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C32H29Cl2FN6O8/c1-37-20-13-24(49-4)23(48-3)12-19(20)36-18(26(37)43)8-9-39-29(46)40-10-7-16-21(41(40)30(39)47)14-31(33)27(44)38(2)28(45)32(31,34)25(16)15-5-6-22(42)17(35)11-15/h5-7,11-13,21,25,42H,8-10,14H2,1-4H3
InChIKeyRARUTFAVQKDJCA-UHFFFAOYSA-N
XLogP1.79
TPSA159.89 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.52
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 3626536) is 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.
What is the SMILES notation for 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5(Cl)C(=O)N(C)C(=O)C5(Cl)C(c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC.
What is the InChIKey of 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is RARUTFAVQKDJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2FN6O8/c1-37-20-13-24(49-4)23(48-3)12-19(20)36-18(26(37)43)8-9-39-29(46)40-10-7-16-21(41(40)30(39)47)14-31(33)27(44)38(2)28(45)32(31,34)25(16)15-5-6-22(42)17(35)11-15/h5-7,11-13,21,25,42H,8-10,14H2,1-4H3.
What are the key properties of 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 715.52 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 3626536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).