N-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide

C22H29N3O3 — CID 9403043

IUPACN-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
SMILESN#CC1(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)CCCCC1
InChIInChI=1S/C22H29N3O3/c23-16-22(9-2-1-3-10-22)24-21(26)15-25-11-4-6-18(25)17-7-8-19-20(14-17)28-13-5-12-27-19/h7-8,14,18H,1-6,9-13,15H2,(H,24,26)/t18-/m1/s1
InChIKeyHCSGXWXRVGNUOL-GOSISDBHSA-N
MW383.49 g/mol
LogP3.33
Rot. Bonds4

About N-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide

N-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide (PubChem CID 9403043) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
PubChem CID9403043
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
SMILESN#CC1(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)CCCCC1
InChIInChI=1S/C22H29N3O3/c23-16-22(9-2-1-3-10-22)24-21(26)15-25-11-4-6-18(25)17-7-8-19-20(14-17)28-13-5-12-27-19/h7-8,14,18H,1-6,9-13,15H2,(H,24,26)/t18-/m1/s1
InChIKeyHCSGXWXRVGNUOL-GOSISDBHSA-N
XLogP3.33
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 51339474
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CID 55355597
N-(1-adamantyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444589
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 40986586
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile
CID 47014860
N-(3,5-difluorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 25499012
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741
N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434739
N-(3-cyanophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 51172231
1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetyl]imidazolidin-2-one
CID 9403024
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 29163477

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide (CID 9403043) is N-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide is N#CC1(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is HCSGXWXRVGNUOL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N3O3/c23-16-22(9-2-1-3-10-22)24-21(26)15-25-11-4-6-18(25)17-7-8-19-20(14-17)28-13-5-12-27-19/h7-8,14,18H,1-6,9-13,15H2,(H,24,26)/t18-/m1/s1.
What are the key properties of N-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
N-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 383.49 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 9403043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).