13-(bromomethyl)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C27H23BrCl2N4O6 — CID 3442065

IUPAC13-(bromomethyl)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCCOc1cccc(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)c1O
InChIInChI=1S/C27H23BrCl2N4O6/c1-2-40-19-10-6-9-17(21(19)35)20-16-11-12-32-24(38)33(15-7-4-3-5-8-15)25(39)34(32)18(16)13-26(29)22(36)31(14-28)23(37)27(20,26)30/h3-11,18,20,35H,2,12-14H2,1H3
InChIKeyWOBKGCHKJQNPND-UHFFFAOYSA-N
MW650.31 g/mol
LogP3.25
Rot. Bonds5

About 13-(bromomethyl)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-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-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 3442065) has the molecular formula C27H23BrCl2N4O6 and a molecular weight of 650.31 g/mol. Its IUPAC name is 13-(bromomethyl)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-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-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID3442065
Molecular FormulaC27H23BrCl2N4O6
Molecular Weight650.31 g/mol
Exact Mass648.02
IUPAC Name13-(bromomethyl)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCCOc1cccc(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)c1O
InChIInChI=1S/C27H23BrCl2N4O6/c1-2-40-19-10-6-9-17(21(19)35)20-16-11-12-32-24(38)33(15-7-4-3-5-8-15)25(39)34(32)18(16)13-26(29)22(36)31(14-28)23(37)27(20,26)30/h3-11,18,20,35H,2,12-14H2,1H3
InChIKeyWOBKGCHKJQNPND-UHFFFAOYSA-N
XLogP3.25
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 13-(bromomethyl)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone with MolForge

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Related Compounds

(1R,10R,11S,15R)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639432
(1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639567
13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4116330
10-(3-ethoxy-2-hydroxyphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 3669484
13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4201153
(1R,10R,11S,15R)-11,15-dichloro-10-(3-fluoro-2-hydroxyphenyl)-13-(4-fluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639405
10-(3-ethoxy-2-hydroxyphenyl)-13-(4-methylanilino)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 3453676
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642484
(1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639837
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6642512
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642502
13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-3-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4139410

Frequently Asked Questions

What is the IUPAC name of 13-(bromomethyl)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-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-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 3442065) is 13-(bromomethyl)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-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-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-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-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is CCOc1cccc(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)c1O.
What is the InChIKey of 13-(bromomethyl)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is WOBKGCHKJQNPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrCl2N4O6/c1-2-40-19-10-6-9-17(21(19)35)20-16-11-12-32-24(38)33(15-7-4-3-5-8-15)25(39)34(32)18(16)13-26(29)22(36)31(14-28)23(37)27(20,26)30/h3-11,18,20,35H,2,12-14H2,1H3.
What are the key properties of 13-(bromomethyl)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-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-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-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 650.31 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(bromomethyl)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-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 3442065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).