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

C23H22ClN3O5 — CID 6641123

IUPAC(2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCC1=CC(=O)[C@@]2(C)[C@@H](c3ccc(O)cc3Cl)C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C23H22ClN3O5/c1-11-8-18(29)23(2)15(20(11)30)10-17-14(19(23)13-5-4-12(28)9-16(13)24)6-7-26-21(31)25(3)22(32)27(17)26/h4-6,8-9,15,17,19,28H,7,10H2,1-3H3/t15-,17+,19-,23-/m0/s1
InChIKeyKEDHDDDMYZHXNW-GHORPLNESA-N
MW455.90 g/mol
LogP2.10
Rot. Bonds1

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

(2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641123) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is (2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-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(2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
PubChem CID6641123
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name(2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCC1=CC(=O)[C@@]2(C)[C@@H](c3ccc(O)cc3Cl)C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C23H22ClN3O5/c1-11-8-18(29)23(2)15(20(11)30)10-17-14(19(23)13-5-4-12(28)9-16(13)24)6-7-26-21(31)25(3)22(32)27(17)26/h4-6,8-9,15,17,19,28H,7,10H2,1-3H3/t15-,17+,19-,23-/m0/s1
InChIKeyKEDHDDDMYZHXNW-GHORPLNESA-N
XLogP2.10
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-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

(2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-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 6641243
(2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641105
(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641141
(1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-4-methyl-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640220
10-(2-chloro-4-hydroxyphenyl)-4-methyl-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 5066991
(2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-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 6641204
(2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-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 6641189
(1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(2-chloro-4-hydroxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640641
(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
(2S,3S,8R,10R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,6-dimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641148
(2S,3S,8R,10R)-2-(3-hydroxyphenyl)-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 6640871
(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-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 6641261

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-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 (2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641123) is (2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-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 (2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-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 (2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is CC1=CC(=O)[C@@]2(C)[C@@H](c3ccc(O)cc3Cl)C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]2C1=O.
What is the InChIKey of (2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The InChIKey is KEDHDDDMYZHXNW-GHORPLNESA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-11-8-18(29)23(2)15(20(11)30)10-17-14(19(23)13-5-4-12(28)9-16(13)24)6-7-26-21(31)25(3)22(32)27(17)26/h4-6,8-9,15,17,19,28H,7,10H2,1-3H3/t15-,17+,19-,23-/m0/s1.
What are the key properties of (2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
(2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-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 455.90 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,8R,10R)-2-(2-chloro-4-hydroxyphenyl)-3,6,13-trimethyl-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 6641123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).