(2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

C24H20BrN3O5 — CID 6641702

IUPAC(2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
SMILESC=CCc1cccc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)c1O
InChIInChI=1S/C24H20BrN3O5/c1-3-5-12-6-4-7-14(21(12)30)19-13-8-9-27-23(32)26(2)24(33)28(27)17(13)10-15-20(19)18(29)11-16(25)22(15)31/h3-4,6-8,11,17,19,30H,1,5,9-10H2,2H3/t17-,19-/m1/s1
InChIKeyGFSLHOKKTXFEQZ-IEBWSBKVSA-N
MW510.34 g/mol
LogP2.18
Rot. Bonds3

About (2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

(2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (PubChem CID 6641702) has the molecular formula C24H20BrN3O5 and a molecular weight of 510.34 g/mol. Its IUPAC name is (2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

Molecular Properties

Compound Name(2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
PubChem CID6641702
Molecular FormulaC24H20BrN3O5
Molecular Weight510.34 g/mol
Exact Mass509.06
IUPAC Name(2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
SMILESC=CCc1cccc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)c1O
InChIInChI=1S/C24H20BrN3O5/c1-3-5-12-6-4-7-14(21(12)30)19-13-8-9-27-23(32)26(2)24(33)28(27)17(13)10-15-20(19)18(29)11-16(25)22(15)31/h3-4,6-8,11,17,19,30H,1,5,9-10H2,2H3/t17-,19-/m1/s1
InChIKeyGFSLHOKKTXFEQZ-IEBWSBKVSA-N
XLogP2.18
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,10R)-2-(2-hydroxy-3-prop-2-enylphenyl)-6,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641822
(2R,10R)-6-bromo-2-[2-(2-hydroxyethoxy)phenyl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641768
(2S,10R)-6-bromo-2-(4-hydroxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641717
6-bromo-2-(2-hydroxy-3-methylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 5149777
(2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641765
(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662268
(2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641906
(2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641753
6-bromo-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 4567876
(2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641555
2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5233863
(2R,10R)-6-bromo-2-[2-(2-hydroxyethoxy)phenyl]-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641769

Frequently Asked Questions

What is the IUPAC name of (2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The IUPAC name of (2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 6641702) is (2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.
What is the SMILES notation for (2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The canonical SMILES for (2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is C=CCc1cccc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)c1O.
What is the InChIKey of (2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The InChIKey is GFSLHOKKTXFEQZ-IEBWSBKVSA-N. The full InChI is InChI=1S/C24H20BrN3O5/c1-3-5-12-6-4-7-14(21(12)30)19-13-8-9-27-23(32)26(2)24(33)28(27)17(13)10-15-20(19)18(29)11-16(25)22(15)31/h3-4,6-8,11,17,19,30H,1,5,9-10H2,2H3/t17-,19-/m1/s1.
What are the key properties of (2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
(2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone has a molecular weight of 510.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is sourced from PubChem (CID 6641702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).