(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one

C28H24N2O6 — CID 146482960

IUPAC(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc[nH]c(=O)c2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C28H24N2O6/c1-33-18-11-9-17(10-12-18)28-23(16-7-5-4-6-8-16)22-25(29-15-30-26(22)31)27(28,32)24-20(35-3)13-19(34-2)14-21(24)36-28/h4-15,23,32H,1-3H3,(H,29,30,31)/t23-,27+,28+/m1/s1
InChIKeyUAGCOIKEQTXWOV-UIUQJESISA-N
MW484.51 g/mol
LogP3.46
Rot. Bonds5

About (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one

(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one (PubChem CID 146482960) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one.

Molecular Properties

Compound Name(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
PubChem CID146482960
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Name(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc[nH]c(=O)c2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C28H24N2O6/c1-33-18-11-9-17(10-12-18)28-23(16-7-5-4-6-8-16)22-25(29-15-30-26(22)31)27(28,32)24-20(35-3)13-19(34-2)14-21(24)36-28/h4-15,23,32H,1-3H3,(H,29,30,31)/t23-,27+,28+/m1/s1
InChIKeyUAGCOIKEQTXWOV-UIUQJESISA-N
XLogP3.46
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
The IUPAC name of (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one (CID 146482960) is (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one.
What is the SMILES notation for (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
The canonical SMILES for (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one is COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc[nH]c(=O)c2[C@H]3c2ccccc2)cc1.
What is the InChIKey of (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
The InChIKey is UAGCOIKEQTXWOV-UIUQJESISA-N. The full InChI is InChI=1S/C28H24N2O6/c1-33-18-11-9-17(10-12-18)28-23(16-7-5-4-6-8-16)22-25(29-15-30-26(22)31)27(28,32)24-20(35-3)13-19(34-2)14-21(24)36-28/h4-15,23,32H,1-3H3,(H,29,30,31)/t23-,27+,28+/m1/s1.
What are the key properties of (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one has a molecular weight of 484.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one is sourced from PubChem (CID 146482960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).