tert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate

C27H28F3N3O3 — CID 129168925

IUPACtert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate
SMILESCCc1ccc(C2=CC(CC(=O)OC(C)(C)C)c3nnc(C)n3-c3ccc(OC(F)(F)F)cc32)cc1
InChIInChI=1S/C27H28F3N3O3/c1-6-17-7-9-18(10-8-17)21-13-19(14-24(34)36-26(3,4)5)25-32-31-16(2)33(25)23-12-11-20(15-22(21)23)35-27(28,29)30/h7-13,15,19H,6,14H2,1-5H3
InChIKeyHNPNVTCVMVLVDI-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.30
Rot. Bonds5

About tert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate

tert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate (PubChem CID 129168925) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is tert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate
PubChem CID129168925
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC Nametert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate
SMILESCCc1ccc(C2=CC(CC(=O)OC(C)(C)C)c3nnc(C)n3-c3ccc(OC(F)(F)F)cc32)cc1
InChIInChI=1S/C27H28F3N3O3/c1-6-17-7-9-18(10-8-17)21-13-19(14-24(34)36-26(3,4)5)25-32-31-16(2)33(25)23-12-11-20(15-22(21)23)35-27(28,29)30/h7-13,15,19H,6,14H2,1-5H3
InChIKeyHNPNVTCVMVLVDI-UHFFFAOYSA-N
XLogP6.30
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate with MolForge

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Related Compounds

2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 129168984
6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 126606347
2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone
CID 118459804
2-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 118270970
2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 118270966
tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 177092993
N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide
CID 90368669
tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 177092943
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
CID 112725551
ethyl 2-[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 166705056
tert-butyl 2-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 134511182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate (CID 129168925) is tert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate is CCc1ccc(C2=CC(CC(=O)OC(C)(C)C)c3nnc(C)n3-c3ccc(OC(F)(F)F)cc32)cc1.
What is the InChIKey of tert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate?
The InChIKey is HNPNVTCVMVLVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-6-17-7-9-18(10-8-17)21-13-19(14-24(34)36-26(3,4)5)25-32-31-16(2)33(25)23-12-11-20(15-22(21)23)35-27(28,29)30/h7-13,15,19H,6,14H2,1-5H3.
What are the key properties of tert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate?
tert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate has a molecular weight of 499.53 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate is sourced from PubChem (CID 129168925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).