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

C32H28BrCl2FN6O8 — CID 3626535

IUPAC13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-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(CBr)C(=O)C5(Cl)C(c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C32H28BrCl2FN6O8/c1-38-20-12-24(50-3)23(49-2)11-19(20)37-18(26(38)44)7-8-39-29(47)41-9-6-16-21(42(41)30(39)48)13-31(34)27(45)40(14-33)28(46)32(31,35)25(16)15-4-5-22(43)17(36)10-15/h4-6,10-12,21,25,43H,7-9,13-14H2,1-3H3
InChIKeyGPNFSVQIVMMBJW-UHFFFAOYSA-N
MW794.42 g/mol
LogP2.51
Rot. Bonds7

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

13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 3626535) has the molecular formula C32H28BrCl2FN6O8 and a molecular weight of 794.42 g/mol. Its IUPAC name is 13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID3626535
Molecular FormulaC32H28BrCl2FN6O8
Molecular Weight794.42 g/mol
Exact Mass792.05
IUPAC Name13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-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(CBr)C(=O)C5(Cl)C(c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C32H28BrCl2FN6O8/c1-38-20-12-24(50-3)23(49-2)11-19(20)37-18(26(38)44)7-8-39-29(47)41-9-6-16-21(42(41)30(39)48)13-31(34)27(45)40(14-33)28(46)32(31,35)25(16)15-4-5-22(43)17(36)10-15/h4-6,10-12,21,25,43H,7-9,13-14H2,1-3H3
InChIKeyGPNFSVQIVMMBJW-UHFFFAOYSA-N
XLogP2.51
TPSA159.89 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.42
LogP ≤ 52.51
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of 13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 3626535) is 13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-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 13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for 13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-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(CBr)C(=O)C5(Cl)C(c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC.
What is the InChIKey of 13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is GPNFSVQIVMMBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrCl2FN6O8/c1-38-20-12-24(50-3)23(49-2)11-19(20)37-18(26(38)44)7-8-39-29(47)41-9-6-16-21(42(41)30(39)48)13-31(34)27(45)40(14-33)28(46)32(31,35)25(16)15-4-5-22(43)17(36)10-15/h4-6,10-12,21,25,43H,7-9,13-14H2,1-3H3.
What are the key properties of 13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-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 794.42 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-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 3626535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).