N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide

C23H22F3N3O5 — CID 95062313

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide
SMILESC[C@H](NC(=O)Cn1c(C(F)(F)F)nc2cc3c(cc21)OCCO3)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H22F3N3O5/c1-13(14-3-4-17-18(9-14)32-6-2-5-31-17)27-21(30)12-29-16-11-20-19(33-7-8-34-20)10-15(16)28-22(29)23(24,25)26/h3-4,9-11,13H,2,5-8,12H2,1H3,(H,27,30)/t13-/m0/s1
InChIKeyOPPTWVCMEGKWLI-ZDUSSCGKSA-N
MW477.44 g/mol
LogP3.87
Rot. Bonds4

About N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide (PubChem CID 95062313) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide
PubChem CID95062313
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide
SMILESC[C@H](NC(=O)Cn1c(C(F)(F)F)nc2cc3c(cc21)OCCO3)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H22F3N3O5/c1-13(14-3-4-17-18(9-14)32-6-2-5-31-17)27-21(30)12-29-16-11-20-19(33-7-8-34-20)10-15(16)28-22(29)23(24,25)26/h3-4,9-11,13H,2,5-8,12H2,1H3,(H,27,30)/t13-/m0/s1
InChIKeyOPPTWVCMEGKWLI-ZDUSSCGKSA-N
XLogP3.87
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide with MolForge

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Related Compounds

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetamide
CID 95060738
N-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide
CID 18525483
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 26706070
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(prop-2-enylamino)acetamide
CID 51653519
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(prop-2-enylamino)acetamide
CID 20994890
N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 55593927
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 94016885
2-tert-butylsulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 78792513
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 51983168
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide (CID 95062313) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide is C[C@H](NC(=O)Cn1c(C(F)(F)F)nc2cc3c(cc21)OCCO3)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide?
The InChIKey is OPPTWVCMEGKWLI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22F3N3O5/c1-13(14-3-4-17-18(9-14)32-6-2-5-31-17)27-21(30)12-29-16-11-20-19(33-7-8-34-20)10-15(16)28-22(29)23(24,25)26/h3-4,9-11,13H,2,5-8,12H2,1H3,(H,27,30)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide has a molecular weight of 477.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide is sourced from PubChem (CID 95062313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).