5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

C28H40N2O5 — CID 143942447

IUPAC5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCC(CCCC(C)(C)OCN1C(=O)c2cccc(O)c2Nc2ccc(O)cc21)CCOC(C)(C)C
InChIInChI=1S/C28H40N2O5/c1-19(14-16-34-27(2,3)4)9-8-15-28(5,6)35-18-30-23-17-20(31)12-13-22(23)29-25-21(26(30)33)10-7-11-24(25)32/h7,10-13,17,19,29,31-32H,8-9,14-16,18H2,1-6H3
InChIKeyUWBGFYXMBNBHEO-UHFFFAOYSA-N
MW484.64 g/mol
LogP6.57
Rot. Bonds10

About 5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 143942447) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is 5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID143942447
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Name5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCC(CCCC(C)(C)OCN1C(=O)c2cccc(O)c2Nc2ccc(O)cc21)CCOC(C)(C)C
InChIInChI=1S/C28H40N2O5/c1-19(14-16-34-27(2,3)4)9-8-15-28(5,6)35-18-30-23-17-20(31)12-13-22(23)29-25-21(26(30)33)10-7-11-24(25)32/h7,10-13,17,19,29,31-32H,8-9,14-16,18H2,1-6H3
InChIKeyUWBGFYXMBNBHEO-UHFFFAOYSA-N
XLogP6.57
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
CID 143942400
5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
CID 143347332
3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 143942458
(E)-6-(3,10-dihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)-4-methylhex-4-enal
CID 143942404
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
5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
CID 143942406
1,3,10-trihydroxy-5-(3,7,11-trimethyldodec-10-enyl)-11H-benzo[b][1,4]benzodiazepin-6-one
CID 10434707
5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
CID 163877255
5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
CID 91547659
1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-6,10-dienyl)-11H-benzo[b][1,4]benzodiazepin-6-one
CID 85148201
N-[2,6,10-trimethyl-12-(1,3,10-trihydroxy-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)dodeca-6,10-dien-2-yl]acetamide
CID 73039250
2-(7-hydroxy-3,7-dimethyloctyl)isoindole-1,3-dione
CID 132513364

Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (CID 143942447) is 5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is CC(CCCC(C)(C)OCN1C(=O)c2cccc(O)c2Nc2ccc(O)cc21)CCOC(C)(C)C.
What is the InChIKey of 5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is UWBGFYXMBNBHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-19(14-16-34-27(2,3)4)9-8-15-28(5,6)35-18-30-23-17-20(31)12-13-22(23)29-25-21(26(30)33)10-7-11-24(25)32/h7,10-13,17,19,29,31-32H,8-9,14-16,18H2,1-6H3.
What are the key properties of 5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 484.64 g/mol, XLogP of 6.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxymethyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 143942447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).