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

C20H15N3O4 — CID 110206625

IUPAC10-(3,4-dihydroxyphenyl)-6,14-dimethyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCc1c(=O)ccc2c1oc1c(-c3ccc(O)c(O)c3)c3c[nH]n(C)c3nc12
InChIInChI=1S/C20H15N3O4/c1-9-13(24)6-4-11-17-19(27-18(9)11)16(10-3-5-14(25)15(26)7-10)12-8-21-23(2)20(12)22-17/h3-8,21,25-26H,1-2H3
InChIKeyUBCBRRGIEWAJCQ-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.55
Rot. Bonds1

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

10-(3,4-dihydroxyphenyl)-6,14-dimethyl-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 110206625) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 10-(3,4-dihydroxyphenyl)-6,14-dimethyl-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-(3,4-dihydroxyphenyl)-6,14-dimethyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
PubChem CID110206625
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name10-(3,4-dihydroxyphenyl)-6,14-dimethyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCc1c(=O)ccc2c1oc1c(-c3ccc(O)c(O)c3)c3c[nH]n(C)c3nc12
InChIInChI=1S/C20H15N3O4/c1-9-13(24)6-4-11-17-19(27-18(9)11)16(10-3-5-14(25)15(26)7-10)12-8-21-23(2)20(12)22-17/h3-8,21,25-26H,1-2H3
InChIKeyUBCBRRGIEWAJCQ-UHFFFAOYSA-N
XLogP3.55
TPSA104.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 10-(3,4-dihydroxyphenyl)-6,14-dimethyl-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-(3,4-dihydroxyphenyl)-6,14-dimethyl-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-(3,4-dihydroxyphenyl)-6,14-dimethyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (CID 110206625) is 10-(3,4-dihydroxyphenyl)-6,14-dimethyl-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-(3,4-dihydroxyphenyl)-6,14-dimethyl-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-(3,4-dihydroxyphenyl)-6,14-dimethyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is Cc1c(=O)ccc2c1oc1c(-c3ccc(O)c(O)c3)c3c[nH]n(C)c3nc12.
What is the InChIKey of 10-(3,4-dihydroxyphenyl)-6,14-dimethyl-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 UBCBRRGIEWAJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-9-13(24)6-4-11-17-19(27-18(9)11)16(10-3-5-14(25)15(26)7-10)12-8-21-23(2)20(12)22-17/h3-8,21,25-26H,1-2H3.
What are the key properties of 10-(3,4-dihydroxyphenyl)-6,14-dimethyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
10-(3,4-dihydroxyphenyl)-6,14-dimethyl-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 361.36 g/mol, XLogP of 3.55, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dihydroxyphenyl)-6,14-dimethyl-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 110206625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).