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

C22H23N3O5 — CID 95060738

IUPACN-[(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
SMILESC[C@H](NC(=O)Cn1cnc2cc3c(cc21)OCCO3)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23N3O5/c1-14(15-3-4-18-19(9-15)28-6-2-5-27-18)24-22(26)12-25-13-23-16-10-20-21(11-17(16)25)30-8-7-29-20/h3-4,9-11,13-14H,2,5-8,12H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeySZVUCJSAPFSMME-AWEZNQCLSA-N
MW409.44 g/mol
LogP2.85
Rot. Bonds4

About 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

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 (PubChem CID 95060738) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID95060738
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC NameN-[(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
SMILESC[C@H](NC(=O)Cn1cnc2cc3c(cc21)OCCO3)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23N3O5/c1-14(15-3-4-18-19(9-15)28-6-2-5-27-18)24-22(26)12-25-13-23-16-10-20-21(11-17(16)25)30-8-7-29-20/h3-4,9-11,13-14H,2,5-8,12H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeySZVUCJSAPFSMME-AWEZNQCLSA-N
XLogP2.85
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)-N-propan-2-ylacetamide
CID 18525451
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
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-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 94016885
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide
CID 95081109
2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
CID 53046869
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 41209230
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 51983168
2-(5,6-dimethylbenzimidazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 51865491
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 91781696

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)Cn1cnc2cc3c(cc21)OCCO3)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 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?
The InChIKey is SZVUCJSAPFSMME-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-14(15-3-4-18-19(9-15)28-6-2-5-27-18)24-22(26)12-25-13-23-16-10-20-21(11-17(16)25)30-8-7-29-20/h3-4,9-11,13-14H,2,5-8,12H2,1H3,(H,24,26)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 409.44 g/mol, XLogP of 2.85, 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-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetamide is sourced from PubChem (CID 95060738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).