10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one

C21H17N3O5 — CID 91640188

IUPAC10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCOc1cc(-c2c3c[nH][nH]c3nc3c2oc2c(C)c(=O)ccc23)cc(OC)c1O
InChIInChI=1S/C21H17N3O5/c1-9-13(25)5-4-11-17-20(29-19(9)11)16(12-8-22-24-21(12)23-17)10-6-14(27-2)18(26)15(7-10)28-3/h4-8,26H,1-3H3,(H2,22,23,24)
InChIKeySVBOTPFQPYEOJN-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.85
Rot. Bonds3

About 10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one

10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (PubChem CID 91640188) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is 10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one.

Molecular Properties

Compound Name10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
PubChem CID91640188
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCOc1cc(-c2c3c[nH][nH]c3nc3c2oc2c(C)c(=O)ccc23)cc(OC)c1O
InChIInChI=1S/C21H17N3O5/c1-9-13(25)5-4-11-17-20(29-19(9)11)16(12-8-22-24-21(12)23-17)10-6-14(27-2)18(26)15(7-10)28-3/h4-8,26H,1-3H3,(H2,22,23,24)
InChIKeySVBOTPFQPYEOJN-UHFFFAOYSA-N
XLogP3.85
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The IUPAC name of 10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (CID 91640188) is 10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one.
What is the SMILES notation for 10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The canonical SMILES for 10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is COc1cc(-c2c3c[nH][nH]c3nc3c2oc2c(C)c(=O)ccc23)cc(OC)c1O.
What is the InChIKey of 10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The InChIKey is SVBOTPFQPYEOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-9-13(25)5-4-11-17-20(29-19(9)11)16(12-8-22-24-21(12)23-17)10-6-14(27-2)18(26)15(7-10)28-3/h4-8,26H,1-3H3,(H2,22,23,24).
What are the key properties of 10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one has a molecular weight of 391.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is sourced from PubChem (CID 91640188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).