lithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one

C28H33LiN2O7 — CID 143873542

IUPAClithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one
SMILESCC1(C)OC1CCC1(C)OC1CCC1(C)OC1CN1C(=O)c2cccc(O)c2[N-]c2c(O)cc(O)cc21.[Li+]
InChIInChI=1S/C28H34N2O7.Li/c1-26(2)20(35-26)8-10-27(3)21(36-27)9-11-28(4)22(37-28)14-30-17-12-15(31)13-19(33)24(17)29-23-16(25(30)34)6-5-7-18(23)32;/h5-7,12-13,20-22H,8-11,14H2,1-4H3,(H4,29,31,32,33,34);/q;+1/p-1
InChIKeyRMJXMDPVMFSOTB-UHFFFAOYSA-M
MW516.52 g/mol
LogP2.16
Rot. Bonds8

About lithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one

lithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one (PubChem CID 143873542) has the molecular formula C28H33LiN2O7 and a molecular weight of 516.52 g/mol. Its IUPAC name is lithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one.

Molecular Properties

Compound Namelithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one
PubChem CID143873542
Molecular FormulaC28H33LiN2O7
Molecular Weight516.52 g/mol
Exact Mass516.24
IUPAC Namelithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one
SMILESCC1(C)OC1CCC1(C)OC1CCC1(C)OC1CN1C(=O)c2cccc(O)c2[N-]c2c(O)cc(O)cc21.[Li+]
InChIInChI=1S/C28H34N2O7.Li/c1-26(2)20(35-26)8-10-27(3)21(36-27)9-11-28(4)22(37-28)14-30-17-12-15(31)13-19(33)24(17)29-23-16(25(30)34)6-5-7-18(23)32;/h5-7,12-13,20-22H,8-11,14H2,1-4H3,(H4,29,31,32,33,34);/q;+1/p-1
InChIKeyRMJXMDPVMFSOTB-UHFFFAOYSA-M
XLogP2.16
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze lithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one with MolForge

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Launch Full Analysis

Related Compounds

5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
CID 90145940
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-[[3-(4,8-dimethylnon-3-enyl)-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
CID 91103402
2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione
CID 117064119
1,3,10-trihydroxy-5-[3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]pentyl]-11H-benzo[c][1]benzazepin-6-one
CID 166873373
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
2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione
CID 122459306
2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione
CID 10567761
2-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 115305337
1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione
CID 54563322
1-[2-(3,3-dimethyloxiran-2-yl)ethyl]pyrrole-2,5-dione
CID 122459414
2-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione
CID 176836981

Frequently Asked Questions

What is the IUPAC name of lithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one?
The IUPAC name of lithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one (CID 143873542) is lithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one.
What is the SMILES notation for lithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one?
The canonical SMILES for lithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one is CC1(C)OC1CCC1(C)OC1CCC1(C)OC1CN1C(=O)c2cccc(O)c2[N-]c2c(O)cc(O)cc21.[Li+].
What is the InChIKey of lithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one?
The InChIKey is RMJXMDPVMFSOTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34N2O7.Li/c1-26(2)20(35-26)8-10-27(3)21(36-27)9-11-28(4)22(37-28)14-30-17-12-15(31)13-19(33)24(17)29-23-16(25(30)34)6-5-7-18(23)32;/h5-7,12-13,20-22H,8-11,14H2,1-4H3,(H4,29,31,32,33,34);/q;+1/p-1.
What are the key properties of lithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one?
lithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one has a molecular weight of 516.52 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methyl]-1,3,10-trihydroxybenzo[b][1,4]benzodiazepin-11-id-6-one is sourced from PubChem (CID 143873542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).