(2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C39H30BrN3O6 — CID 6640854

IUPAC(2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCOc1cc(Br)cc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O
InChIInChI=1S/C39H30BrN3O6/c1-49-32-20-25(40)19-29(36(32)46)34-27-17-18-41-37(47)42(26-15-9-4-10-16-26)38(48)43(41)31(27)22-30-35(45)28(23-11-5-2-6-12-23)21-33(44)39(30,34)24-13-7-3-8-14-24/h2-17,19-21,30-31,34,46H,18,22H2,1H3/t30-,31+,34+,39-/m0/s1
InChIKeyXCTRDDXOWSFFMF-JYVJKDMGSA-N
MW716.59 g/mol
LogP5.74
Rot. Bonds5

About (2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

(2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6640854) has the molecular formula C39H30BrN3O6 and a molecular weight of 716.59 g/mol. Its IUPAC name is (2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

Compound Name(2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
PubChem CID6640854
Molecular FormulaC39H30BrN3O6
Molecular Weight716.59 g/mol
Exact Mass715.13
IUPAC Name(2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCOc1cc(Br)cc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O
InChIInChI=1S/C39H30BrN3O6/c1-49-32-20-25(40)19-29(36(32)46)34-27-17-18-41-37(47)42(26-15-9-4-10-16-26)38(48)43(41)31(27)22-30-35(45)28(23-11-5-2-6-12-23)21-33(44)39(30,34)24-13-7-3-8-14-24/h2-17,19-21,30-31,34,46H,18,22H2,1H3/t30-,31+,34+,39-/m0/s1
InChIKeyXCTRDDXOWSFFMF-JYVJKDMGSA-N
XLogP5.74
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.59
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone with MolForge

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Related Compounds

(2R,3S,8R,10R)-2-(2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640833
2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 4088952
(2R,3S,8R,10R)-2-(2-hydroxy-4-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640839
(2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640842
(2S,3S,8R,10R)-2-(3-hydroxy-4-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640875
(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640901
(2R,3S,8R,10R)-2-(2-hydroxy-3-methoxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640832
(2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640866
2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 3518063
10-(5-bromo-2-hydroxy-3-methoxyphenyl)-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 4112092
(2S,3S,8R,10R)-2-[5-(hydroxymethyl)furan-2-yl]-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640926
(3aS,6R,6aS,10aR,11aS,11bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-tert-butyl-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660624

Frequently Asked Questions

What is the IUPAC name of (2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The IUPAC name of (2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6640854) is (2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.
What is the SMILES notation for (2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The canonical SMILES for (2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is COc1cc(Br)cc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O.
What is the InChIKey of (2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The InChIKey is XCTRDDXOWSFFMF-JYVJKDMGSA-N. The full InChI is InChI=1S/C39H30BrN3O6/c1-49-32-20-25(40)19-29(36(32)46)34-27-17-18-41-37(47)42(26-15-9-4-10-16-26)38(48)43(41)31(27)22-30-35(45)28(23-11-5-2-6-12-23)21-33(44)39(30,34)24-13-7-3-8-14-24/h2-17,19-21,30-31,34,46H,18,22H2,1H3/t30-,31+,34+,39-/m0/s1.
What are the key properties of (2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
(2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 716.59 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 6640854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).