1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]oxiran-2-yl]pentyl]-11H-benzo[b][1,4]benzodiazepin-6-one

C28H38N2O6 — CID 143873544

IUPAC1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]oxiran-2-yl]pentyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCC(CCC1OC1(C)CCOC(C)(C)C)CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21
InChIInChI=1S/C28H38N2O6/c1-17(9-10-23-28(5,36-23)12-14-35-27(2,3)4)11-13-30-20-15-18(31)16-22(33)25(20)29-24-19(26(30)34)7-6-8-21(24)32/h6-8,15-17,23,29,31-33H,9-14H2,1-5H3
InChIKeyUHXBFKMDOOCXOA-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.68
Rot. Bonds9

About 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]oxiran-2-yl]pentyl]-11H-benzo[b][1,4]benzodiazepin-6-one

1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]oxiran-2-yl]pentyl]-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 143873544) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]oxiran-2-yl]pentyl]-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]oxiran-2-yl]pentyl]-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID143873544
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Name1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]oxiran-2-yl]pentyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCC(CCC1OC1(C)CCOC(C)(C)C)CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21
InChIInChI=1S/C28H38N2O6/c1-17(9-10-23-28(5,36-23)12-14-35-27(2,3)4)11-13-30-20-15-18(31)16-22(33)25(20)29-24-19(26(30)34)7-6-8-21(24)32/h6-8,15-17,23,29,31-33H,9-14H2,1-5H3
InChIKeyUHXBFKMDOOCXOA-UHFFFAOYSA-N
XLogP5.68
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]oxiran-2-yl]pentyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]oxiran-2-yl]pentyl]-11H-benzo[b][1,4]benzodiazepin-6-one (CID 143873544) is 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]oxiran-2-yl]pentyl]-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]oxiran-2-yl]pentyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]oxiran-2-yl]pentyl]-11H-benzo[b][1,4]benzodiazepin-6-one is CC(CCC1OC1(C)CCOC(C)(C)C)CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21.
What is the InChIKey of 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]oxiran-2-yl]pentyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is UHXBFKMDOOCXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-17(9-10-23-28(5,36-23)12-14-35-27(2,3)4)11-13-30-20-15-18(31)16-22(33)25(20)29-24-19(26(30)34)7-6-8-21(24)32/h6-8,15-17,23,29,31-33H,9-14H2,1-5H3.
What are the key properties of 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]oxiran-2-yl]pentyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]oxiran-2-yl]pentyl]-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 498.62 g/mol, XLogP of 5.68, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]oxiran-2-yl]pentyl]-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 143873544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).