(3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one

C20H17F3N2O — CID 98265732

IUPAC(3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one
SMILESO=C1[C@H]2CCCC2=Nc2ccccc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N2O/c21-20(22,23)14-6-3-5-13(11-14)12-25-18-10-2-1-8-17(18)24-16-9-4-7-15(16)19(25)26/h1-3,5-6,8,10-11,15H,4,7,9,12H2/t15-/m0/s1
InChIKeyUVEZMGZBSWKZLB-HNNXBMFYSA-N
MW358.36 g/mol
LogP5.12
Rot. Bonds2

About (3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one

(3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one (PubChem CID 98265732) has the molecular formula C20H17F3N2O and a molecular weight of 358.36 g/mol. Its IUPAC name is (3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name(3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one
PubChem CID98265732
Molecular FormulaC20H17F3N2O
Molecular Weight358.36 g/mol
Exact Mass358.13
IUPAC Name(3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one
SMILESO=C1[C@H]2CCCC2=Nc2ccccc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N2O/c21-20(22,23)14-6-3-5-13(11-14)12-25-18-10-2-1-8-17(18)24-16-9-4-7-15(16)19(25)26/h1-3,5-6,8,10-11,15H,4,7,9,12H2/t15-/m0/s1
InChIKeyUVEZMGZBSWKZLB-HNNXBMFYSA-N
XLogP5.12
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.36
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one
CID 98265737
4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile
CID 18940569
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
1-[[3-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one
CID 141283536
1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one
CID 18940592
2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(3-phenylpropyl)acetamide
CID 53033337
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide
CID 98265770
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chlorophenyl)acetamide
CID 98265863
N-(2,5-difluorophenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53005407
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
CID 78457932
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47004139
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(4-chlorophenyl)acetamide
CID 98265859

Frequently Asked Questions

What is the IUPAC name of (3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one?
The IUPAC name of (3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one (CID 98265732) is (3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one.
What is the SMILES notation for (3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one?
The canonical SMILES for (3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one is O=C1[C@H]2CCCC2=Nc2ccccc2N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one?
The InChIKey is UVEZMGZBSWKZLB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17F3N2O/c21-20(22,23)14-6-3-5-13(11-14)12-25-18-10-2-1-8-17(18)24-16-9-4-7-15(16)19(25)26/h1-3,5-6,8,10-11,15H,4,7,9,12H2/t15-/m0/s1.
What are the key properties of (3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one?
(3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one has a molecular weight of 358.36 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 98265732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).