(1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C18H17BrN6O5 — CID 6639284

IUPAC(1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCn1c(=O)n2n(c1=O)[C@@H]1Cn3c(=O)n(C)c(=O)n3[C@@H](c3cc(Br)ccc3O)C1=CC2
InChIInChI=1S/C18H17BrN6O5/c1-20-15(27)22-6-5-10-12(24(22)17(20)29)8-23-16(28)21(2)18(30)25(23)14(10)11-7-9(19)3-4-13(11)26/h3-5,7,12,14,26H,6,8H2,1-2H3/t12-,14-/m1/s1
InChIKeyVTCKFKCWIYQJGL-TZMCWYRMSA-N
MW477.28 g/mol
LogP-0.74
Rot. Bonds1

About (1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639284) has the molecular formula C18H17BrN6O5 and a molecular weight of 477.28 g/mol. Its IUPAC name is (1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name(1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6639284
Molecular FormulaC18H17BrN6O5
Molecular Weight477.28 g/mol
Exact Mass476.04
IUPAC Name(1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCn1c(=O)n2n(c1=O)[C@@H]1Cn3c(=O)n(C)c(=O)n3[C@@H](c3cc(Br)ccc3O)C1=CC2
InChIInChI=1S/C18H17BrN6O5/c1-20-15(27)22-6-5-10-12(24(22)17(20)29)8-23-16(28)21(2)18(30)25(23)14(10)11-7-9(19)3-4-13(11)26/h3-5,7,12,14,26H,6,8H2,1-2H3/t12-,14-/m1/s1
InChIKeyVTCKFKCWIYQJGL-TZMCWYRMSA-N
XLogP-0.74
TPSA118.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.28
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of (1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639284) is (1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.
What is the SMILES notation for (1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for (1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is Cn1c(=O)n2n(c1=O)[C@@H]1Cn3c(=O)n(C)c(=O)n3[C@@H](c3cc(Br)ccc3O)C1=CC2.
What is the InChIKey of (1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is VTCKFKCWIYQJGL-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H17BrN6O5/c1-20-15(27)22-6-5-10-12(24(22)17(20)29)8-23-16(28)21(2)18(30)25(23)14(10)11-7-9(19)3-4-13(11)26/h3-5,7,12,14,26H,6,8H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of (1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
(1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 477.28 g/mol, XLogP of -0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-10-(5-bromo-2-hydroxyphenyl)-4,13-dimethyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6639284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).