tert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate

C51H58N8O6 — CID 160742866

IUPACtert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2Nc2ccccc2N(Cc2ccccc2)C3=O)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc3c2Nc2ccccc2NC3=O)CC1
InChIInChI=1S/C29H32N4O3.C22H26N4O3/c1-29(2,3)36-28(35)32-18-16-31(17-19-32)25-15-9-12-22-26(25)30-23-13-7-8-14-24(23)33(27(22)34)20-21-10-5-4-6-11-21;1-22(2,3)29-21(28)26-13-11-25(12-14-26)18-10-6-7-15-19(18)23-16-8-4-5-9-17(16)24-20(15)27/h4-15,30H,16-20H2,1-3H3;4-10,23H,11-14H2,1-3H3,(H,24,27)
InChIKeyRVUVSJABHDDICF-UHFFFAOYSA-N
MW879.08 g/mol
LogP9.70
Rot. Bonds4

About tert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate

tert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate (PubChem CID 160742866) has the molecular formula C51H58N8O6 and a molecular weight of 879.08 g/mol. Its IUPAC name is tert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate
PubChem CID160742866
Molecular FormulaC51H58N8O6
Molecular Weight879.08 g/mol
Exact Mass878.45
IUPAC Nametert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2Nc2ccccc2N(Cc2ccccc2)C3=O)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc3c2Nc2ccccc2NC3=O)CC1
InChIInChI=1S/C29H32N4O3.C22H26N4O3/c1-29(2,3)36-28(35)32-18-16-31(17-19-32)25-15-9-12-22-26(25)30-23-13-7-8-14-24(23)33(27(22)34)20-21-10-5-4-6-11-21;1-22(2,3)29-21(28)26-13-11-25(12-14-26)18-10-6-7-15-19(18)23-16-8-4-5-9-17(16)24-20(15)27/h4-15,30H,16-20H2,1-3H3;4-10,23H,11-14H2,1-3H3,(H,24,27)
InChIKeyRVUVSJABHDDICF-UHFFFAOYSA-N
XLogP9.70
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.08
LogP ≤ 59.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(1-benzyl-2-oxo-4H-3,1-benzoxazin-5-yl)piperazine-1-carboxylate;tert-butyl 4-(2-oxo-1,4-dihydro-3,1-benzoxazin-5-yl)piperazine-1-carboxylate
CID 159067716
tert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate
CID 58743870
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate
CID 69114931
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate
CID 91301796
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 4-[6-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate
CID 165132809

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate (CID 160742866) is tert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3c2Nc2ccccc2N(Cc2ccccc2)C3=O)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc3c2Nc2ccccc2NC3=O)CC1.
What is the InChIKey of tert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate?
The InChIKey is RVUVSJABHDDICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3.C22H26N4O3/c1-29(2,3)36-28(35)32-18-16-31(17-19-32)25-15-9-12-22-26(25)30-23-13-7-8-14-24(23)33(27(22)34)20-21-10-5-4-6-11-21;1-22(2,3)29-21(28)26-13-11-25(12-14-26)18-10-6-7-15-19(18)23-16-8-4-5-9-17(16)24-20(15)27/h4-15,30H,16-20H2,1-3H3;4-10,23H,11-14H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate has a molecular weight of 879.08 g/mol, XLogP of 9.70, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-benzyl-6-oxo-11H-benzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate;tert-butyl 4-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-10-yl)piperazine-1-carboxylate is sourced from PubChem (CID 160742866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).