5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C44H48F2N4O2 — CID 19055207

IUPAC5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C44H48F2N4O2/c1-43(2,3)32-16-10-31(11-17-32)42-40-36(26-44(4,5)27-38(40)51)47-35-8-6-7-9-37(35)50(42)28-39(52)48-22-24-49(25-23-48)41(29-12-18-33(45)19-13-29)30-14-20-34(46)21-15-30/h6-21,41-42,47H,22-28H2,1-5H3
InChIKeyUGXVUNRIMZFZCG-UHFFFAOYSA-N
MW702.89 g/mol
LogP8.81
Rot. Bonds6

About 5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19055207) has the molecular formula C44H48F2N4O2 and a molecular weight of 702.89 g/mol. Its IUPAC name is 5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID19055207
Molecular FormulaC44H48F2N4O2
Molecular Weight702.89 g/mol
Exact Mass702.37
IUPAC Name5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C44H48F2N4O2/c1-43(2,3)32-16-10-31(11-17-32)42-40-36(26-44(4,5)27-38(40)51)47-35-8-6-7-9-37(35)50(42)28-39(52)48-22-24-49(25-23-48)41(29-12-18-33(45)19-13-29)30-14-20-34(46)21-15-30/h6-21,41-42,47H,22-28H2,1-5H3
InChIKeyUGXVUNRIMZFZCG-UHFFFAOYSA-N
XLogP8.81
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.89
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056049
5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(2-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056110
5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055862
methyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 19056912
ethyl 4-[2-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
CID 19056172
6-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055201
6-(4-chlorophenyl)-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 19055919
5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056734
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
(6S)-9,9-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41457528
(6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41457540
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19055207) is 5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is UGXVUNRIMZFZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N4O2/c1-43(2,3)32-16-10-31(11-17-32)42-40-36(26-44(4,5)27-38(40)51)47-35-8-6-7-9-37(35)50(42)28-39(52)48-22-24-49(25-23-48)41(29-12-18-33(45)19-13-29)30-14-20-34(46)21-15-30/h6-21,41-42,47H,22-28H2,1-5H3.
What are the key properties of 5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 702.89 g/mol, XLogP of 8.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19055207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).