5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C38H44N4O7 — CID 19055621

IUPAC5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC
InChIInChI=1S/C38H44N4O7/c1-38(2)19-27-36(29(43)20-38)37(25-17-32(46-4)33(47-5)18-31(25)45-3)42(28-9-7-6-8-26(28)39-27)22-35(44)41-14-12-40(13-15-41)21-24-10-11-30-34(16-24)49-23-48-30/h6-11,16-18,37,39H,12-15,19-23H2,1-5H3
InChIKeyZJCWFKQKLVNNJI-UHFFFAOYSA-N
MW668.79 g/mol
LogP5.40
Rot. Bonds8

About 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19055621) has the molecular formula C38H44N4O7 and a molecular weight of 668.79 g/mol. Its IUPAC name is 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID19055621
Molecular FormulaC38H44N4O7
Molecular Weight668.79 g/mol
Exact Mass668.32
IUPAC Name5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC
InChIInChI=1S/C38H44N4O7/c1-38(2)19-27-36(29(43)20-38)37(25-17-32(46-4)33(47-5)18-31(25)45-3)42(28-9-7-6-8-26(28)39-27)22-35(44)41-14-12-40(13-15-41)21-24-10-11-30-34(16-24)49-23-48-30/h6-11,16-18,37,39H,12-15,19-23H2,1-5H3
InChIKeyZJCWFKQKLVNNJI-UHFFFAOYSA-N
XLogP5.40
TPSA102.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055084
5-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055322
5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055908
9,9-dimethyl-5-propanoyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17027549
6-(3,4-dimethoxyphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055563
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19056491
ethyl 4-[2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
CID 19056355
6-(2,4-difluorophenyl)-9,9-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056404
5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056518
6-(3,5-difluorophenyl)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056344
6-(4-methoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055255
ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
CID 19056052

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19055621) is 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC.
What is the InChIKey of 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ZJCWFKQKLVNNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O7/c1-38(2)19-27-36(29(43)20-38)37(25-17-32(46-4)33(47-5)18-31(25)45-3)42(28-9-7-6-8-26(28)39-27)22-35(44)41-14-12-40(13-15-41)21-24-10-11-30-34(16-24)49-23-48-30/h6-11,16-18,37,39H,12-15,19-23H2,1-5H3.
What are the key properties of 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 668.79 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19055621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).