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

C33H33F3N4O2 — CID 19056344

IUPAC6-(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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(c3ccc(F)cc3)CC1)C2c1cc(F)cc(F)c1
InChIInChI=1S/C33H33F3N4O2/c1-33(2)18-27-31(29(41)19-33)32(21-15-23(35)17-24(36)16-21)40(28-6-4-3-5-26(28)37-27)20-30(42)39-13-11-38(12-14-39)25-9-7-22(34)8-10-25/h3-10,15-17,32,37H,11-14,18-20H2,1-2H3
InChIKeyBMVHLPZDJGFSNQ-UHFFFAOYSA-N
MW574.65 g/mol
LogP6.07
Rot. Bonds4

About 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

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 (PubChem CID 19056344) has the molecular formula C33H33F3N4O2 and a molecular weight of 574.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID19056344
Molecular FormulaC33H33F3N4O2
Molecular Weight574.65 g/mol
Exact Mass574.26
IUPAC Name6-(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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(c3ccc(F)cc3)CC1)C2c1cc(F)cc(F)c1
InChIInChI=1S/C33H33F3N4O2/c1-33(2)18-27-31(29(41)19-33)32(21-15-23(35)17-24(36)16-21)40(28-6-4-3-5-26(28)37-27)20-30(42)39-13-11-38(12-14-39)25-9-7-22(34)8-10-25/h3-10,15-17,32,37H,11-14,18-20H2,1-2H3
InChIKeyBMVHLPZDJGFSNQ-UHFFFAOYSA-N
XLogP6.07
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(c3ccc(F)cc3)CC1)C2c1cc(F)cc(F)c1.
What is the InChIKey of 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?
The InChIKey is BMVHLPZDJGFSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O2/c1-33(2)18-27-31(29(41)19-33)32(21-15-23(35)17-24(36)16-21)40(28-6-4-3-5-26(28)37-27)20-30(42)39-13-11-38(12-14-39)25-9-7-22(34)8-10-25/h3-10,15-17,32,37H,11-14,18-20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 574.65 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19056344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).