(2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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

C22H17ClIN3O6 — CID 6641624

IUPAC(2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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
SMILESCOc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3CC3=C2C(=O)C(I)=CC3=O)cc(Cl)c1O
InChIInChI=1S/C22H17ClIN3O6/c1-25-21(31)26-4-3-10-14(27(26)22(25)32)7-11-15(28)8-13(24)20(30)18(11)17(10)9-5-12(23)19(29)16(6-9)33-2/h3,5-6,8,14,17,29H,4,7H2,1-2H3/t14-,17+/m1/s1
InChIKeyUSHWLWCTOBBONJ-PBHICJAKSA-N
MW581.75 g/mol
LogP2.15
Rot. Bonds2

About (2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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

(2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 (PubChem CID 6641624) has the molecular formula C22H17ClIN3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is (2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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.

Molecular Properties

Compound Name(2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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
PubChem CID6641624
Molecular FormulaC22H17ClIN3O6
Molecular Weight581.75 g/mol
Exact Mass580.99
IUPAC Name(2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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
SMILESCOc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3CC3=C2C(=O)C(I)=CC3=O)cc(Cl)c1O
InChIInChI=1S/C22H17ClIN3O6/c1-25-21(31)26-4-3-10-14(27(26)22(25)32)7-11-15(28)8-13(24)20(30)18(11)17(10)9-5-12(23)19(29)16(6-9)33-2/h3,5-6,8,14,17,29H,4,7H2,1-2H3/t14-,17+/m1/s1
InChIKeyUSHWLWCTOBBONJ-PBHICJAKSA-N
XLogP2.15
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.75
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,10R)-2-(4-hydroxy-3-iodo-5-methoxyphenyl)-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 6641630
(2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 6641864
(2R,10R)-2-(4-hydroxy-2,6-dimethoxyphenyl)-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 6641618
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-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 4074429
(2S,10R)-2-(3-fluoro-4-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 6641600
(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
(2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641623
(2S,10R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 6641639
(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
2-(2-hydroxy-6-methoxyphenyl)-5-iodo-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 4187143
2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-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 5244638
(2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641264

Frequently Asked Questions

What is the IUPAC name of (2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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?
The IUPAC name of (2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 6641624) is (2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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.
What is the SMILES notation for (2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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?
The canonical SMILES for (2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 is COc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3CC3=C2C(=O)C(I)=CC3=O)cc(Cl)c1O.
What is the InChIKey of (2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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?
The InChIKey is USHWLWCTOBBONJ-PBHICJAKSA-N. The full InChI is InChI=1S/C22H17ClIN3O6/c1-25-21(31)26-4-3-10-14(27(26)22(25)32)7-11-15(28)8-13(24)20(30)18(11)17(10)9-5-12(23)19(29)16(6-9)33-2/h3,5-6,8,14,17,29H,4,7H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of (2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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?
(2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 has a molecular weight of 581.75 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 is sourced from PubChem (CID 6641624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).