9-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H21F3N2O3 — CID 3149724

IUPAC9-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc3c(c2)OCO3)CC2=C1C(c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2
InChIInChI=1S/C27H21F3N2O3/c28-27(29,30)18-8-5-15(6-9-18)26-25-21(31-19-3-1-2-4-20(19)32-26)11-17(12-22(25)33)16-7-10-23-24(13-16)35-14-34-23/h1-10,13,17,26,31-32H,11-12,14H2
InChIKeyRISRGOPCJLNIQE-UHFFFAOYSA-N
MW478.47 g/mol
LogP6.41
Rot. Bonds2

About 9-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3149724) has the molecular formula C27H21F3N2O3 and a molecular weight of 478.47 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3149724
Molecular FormulaC27H21F3N2O3
Molecular Weight478.47 g/mol
Exact Mass478.15
IUPAC Name9-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc3c(c2)OCO3)CC2=C1C(c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2
InChIInChI=1S/C27H21F3N2O3/c28-27(29,30)18-8-5-15(6-9-18)26-25-21(31-19-3-1-2-4-20(19)32-26)11-17(12-22(25)33)16-7-10-23-24(13-16)35-14-34-23/h1-10,13,17,26,31-32H,11-12,14H2
InChIKeyRISRGOPCJLNIQE-UHFFFAOYSA-N
XLogP6.41
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2841629
6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2841540
3-(3,4-dimethoxyphenyl)-11-(4-hydroxy-3-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3138784
3-(3,4-dimethoxyphenyl)-10-hexanoyl-11-[4-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 4329630
AG-205/13178061
CID 2879649
6-(6-Chloro-1,3-benzodioxol-5-yl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3131376
11-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2884805
9-(3,4-Dimethoxyphenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2886141
6-(2,5-Dimethylphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2891714
9-(3,4-Dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2894865
11-(3,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2891639
11-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2894800

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3149724) is 9-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccc3c(c2)OCO3)CC2=C1C(c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is RISRGOPCJLNIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O3/c28-27(29,30)18-8-5-15(6-9-18)26-25-21(31-19-3-1-2-4-20(19)32-26)11-17(12-22(25)33)16-7-10-23-24(13-16)35-14-34-23/h1-10,13,17,26,31-32H,11-12,14H2.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 478.47 g/mol, XLogP of 6.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3149724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).